GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215630
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: CH3S2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.981661421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7127 0.2891 -0.0000 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8679 -38.6776 -38.3165 1.3516 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -835.981661421 Eh
Zero-point correction 0.038569 Eh
Thermal correction to Energy 0.042949 Eh
Thermal correction to Enthalpy 0.043893 Eh
Thermal correction to Gibbs Free Energy 0.011145 Eh
Sum of electronic and zero-point Energies -835.943093 Eh
Sum of electronic and thermal Energies -835.938713 Eh
Sum of electronic and thermal Enthalpies -835.937769 Eh
Sum of electronic and thermal Free Energies -835.970517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7127 0.2891 -0.0000 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8679 -38.6776 -38.3165 1.3516 -0.0000 0.0000

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