GENERAL INFO

Title: Omethoate_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388145
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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: -1293.27392021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6227 1.1535 2.1121 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3058 -74.6372 -91.7266 -4.4434 -4.8662 -4.8633

JOB |

Energies

Energy Value Units
SCF Done: -1293.27392021 Eh
Zero-point correction 0.186110 Eh
Thermal correction to Energy 0.201892 Eh
Thermal correction to Enthalpy 0.202837 Eh
Thermal correction to Gibbs Free Energy 0.140818 Eh
Sum of electronic and zero-point Energies -1293.087810 Eh
Sum of electronic and thermal Energies -1293.072028 Eh
Sum of electronic and thermal Enthalpies -1293.071084 Eh
Sum of electronic and thermal Free Energies -1293.133102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6226 1.1535 2.1121 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3057 -74.6372 -91.7266 -4.4434 -4.8661 -4.8633

JOB |

Energies

Energy Value Units
SCF Done: -1293.27392021 Eh

Energy Value Units
HF -1293.2739202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6227 1.1535 2.1121 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3058 -74.6372 -91.7266 -4.4434 -4.8661 -4.8633

JOB |

Energies

Energy Value Units
SCF Done: -1293.27392021 Eh

Energy Value Units
HF -1293.2739202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6227 1.1535 2.1121 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3058 -74.6372 -91.7266 -4.4434 -4.8661 -4.8633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.35456830 Eh

Energy Value Units
HF -1293.3545683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5849 1.1530 1.9124 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8594 -74.7272 -90.6797 -4.3394 -5.1244 -4.7214

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