GENERAL INFO

Title: Imicyafos_CONF152_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N4O2PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1541.19849490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 4.4077 2.8357 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550

JOB |

Energies

Energy Value Units
SCF Done: -1541.19849490 Eh
Zero-point correction 0.330071 Eh
Thermal correction to Energy 0.352590 Eh
Thermal correction to Enthalpy 0.353534 Eh
Thermal correction to Gibbs Free Energy 0.276156 Eh
Sum of electronic and zero-point Energies -1540.868424 Eh
Sum of electronic and thermal Energies -1540.845905 Eh
Sum of electronic and thermal Enthalpies -1540.844961 Eh
Sum of electronic and thermal Free Energies -1540.922339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 4.4077 2.8357 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8605 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550

JOB |

Energies

Energy Value Units
SCF Done: -1541.19849490 Eh

Energy Value Units
HF -1541.1984949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 4.4077 2.8357 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550

JOB |

Energies

Energy Value Units
SCF Done: -1541.19849490 Eh

Energy Value Units
HF -1541.1984949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 4.4077 2.8357 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1541.29121736 Eh

Energy Value Units
HF -1541.2912174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6992 4.3070 2.8281 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8460 -137.9648 -134.5739 -18.4452 -17.2826 -14.4621

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