GENERAL INFO

Title: 000061217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -914.896354734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1676 1.2702 1.0770 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4083 -47.7859 -45.4433 3.1498 0.2469 -1.6378

JOB |

Energies

Energy Value Units
SCF Done: -914.896384867 Eh
Zero-point correction 0.100220 Eh
Thermal correction to Energy 0.107520 Eh
Thermal correction to Enthalpy 0.108464 Eh
Thermal correction to Gibbs Free Energy 0.068823 Eh
Sum of electronic and zero-point Energies -914.796165 Eh
Sum of electronic and thermal Energies -914.788865 Eh
Sum of electronic and thermal Enthalpies -914.787921 Eh
Sum of electronic and thermal Free Energies -914.827562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9928 1.5253 1.0842 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4127 -45.8553 -45.9015 2.7405 1.2606 -1.5674

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