GENERAL INFO

Title: Imicyafos_CONF159_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388338
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: -1541.20066016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 2.3010 2.7906 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4693 -129.8747 -141.1805 2.9557 -2.4985 -13.1333

JOB |

Energies

Energy Value Units
SCF Done: -1541.20066016 Eh
Zero-point correction 0.330538 Eh
Thermal correction to Energy 0.352728 Eh
Thermal correction to Enthalpy 0.353673 Eh
Thermal correction to Gibbs Free Energy 0.278111 Eh
Sum of electronic and zero-point Energies -1540.870122 Eh
Sum of electronic and thermal Energies -1540.847932 Eh
Sum of electronic and thermal Enthalpies -1540.846988 Eh
Sum of electronic and thermal Free Energies -1540.922549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 2.3010 2.7906 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4694 -129.8747 -141.1805 2.9557 -2.4985 -13.1334

JOB |

Energies

Energy Value Units
SCF Done: -1541.20066016 Eh

Energy Value Units
HF -1541.2006602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 2.3010 2.7906 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4693 -129.8747 -141.1805 2.9557 -2.4985 -13.1333

JOB |

Energies

Energy Value Units
SCF Done: -1541.20066016 Eh

Energy Value Units
HF -1541.2006602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 2.3010 2.7906 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4693 -129.8747 -141.1805 2.9557 -2.4985 -13.1333

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.29318249 Eh

Energy Value Units
HF -1541.2931825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7306 2.1938 2.7447 5.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4334 -129.2467 -140.4041 3.0365 -2.2685 -13.0535

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