GENERAL INFO

Title: Imicyafos_CONF522_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388335
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: -1541.19820326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 -4.0545 -2.7278 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7522 -116.5599 -144.4087 17.7015 20.9057 -7.2152

JOB |

Energies

Energy Value Units
SCF Done: -1541.19820326 Eh
Zero-point correction 0.330016 Eh
Thermal correction to Energy 0.352647 Eh
Thermal correction to Enthalpy 0.353592 Eh
Thermal correction to Gibbs Free Energy 0.275667 Eh
Sum of electronic and zero-point Energies -1540.868187 Eh
Sum of electronic and thermal Energies -1540.845556 Eh
Sum of electronic and thermal Enthalpies -1540.844612 Eh
Sum of electronic and thermal Free Energies -1540.922537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 -4.0545 -2.7278 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7522 -116.5599 -144.4088 17.7015 20.9058 -7.2152

JOB |

Energies

Energy Value Units
SCF Done: -1541.19820326 Eh

Energy Value Units
HF -1541.1982033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 -4.0545 -2.7278 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7521 -116.5598 -144.4087 17.7015 20.9057 -7.2152

JOB |

Energies

Energy Value Units
SCF Done: -1541.19820326 Eh

Energy Value Units
HF -1541.1982033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 -4.0545 -2.7278 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7521 -116.5598 -144.4087 17.7015 20.9057 -7.2152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.29064449 Eh

Energy Value Units
HF -1541.2906445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 -3.9519 -2.7346 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6081 -116.3941 -143.5701 17.3557 20.8188 -7.2170

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