GENERAL INFO

Title: Methiocarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388224
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.85046704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 -1.4325 -2.9180 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2478 -93.4930 -100.7508 4.3559 1.1975 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1031.85046704 Eh
Zero-point correction 0.242298 Eh
Thermal correction to Energy 0.258628 Eh
Thermal correction to Enthalpy 0.259572 Eh
Thermal correction to Gibbs Free Energy 0.196993 Eh
Sum of electronic and zero-point Energies -1031.608169 Eh
Sum of electronic and thermal Energies -1031.591839 Eh
Sum of electronic and thermal Enthalpies -1031.590895 Eh
Sum of electronic and thermal Free Energies -1031.653475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 -1.4325 -2.9180 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2478 -93.4930 -100.7508 4.3559 1.1975 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1031.85046704 Eh

Energy Value Units
HF -1031.850467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 -1.4325 -2.9180 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2478 -93.4930 -100.7508 4.3559 1.1975 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1031.85046704 Eh

Energy Value Units
HF -1031.850467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7779 -1.4325 -2.9180 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2478 -93.4930 -100.7508 4.3559 1.1975 -2.0448

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.90191812 Eh

Energy Value Units
HF -1031.9019181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 -1.4520 -2.8707 3.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8778 -93.5083 -100.2174 4.4266 1.3718 -1.9444

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