GENERAL INFO

Title: E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215625
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: CH3S
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -437.897631409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3733 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7077 -24.7077 -27.1435 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -437.897631409 Eh
Zero-point correction 0.035621 Eh
Thermal correction to Energy 0.038678 Eh
Thermal correction to Enthalpy 0.039623 Eh
Thermal correction to Gibbs Free Energy 0.013061 Eh
Sum of electronic and zero-point Energies -437.862010 Eh
Sum of electronic and thermal Energies -437.858953 Eh
Sum of electronic and thermal Enthalpies -437.858009 Eh
Sum of electronic and thermal Free Energies -437.884570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.3733 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7077 -24.7077 -27.1435 0.0000 -0.0000 -0.0000

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