GENERAL INFO

Title: 000123388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91390
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: -914.907509442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2924 0.6213 2.2858 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4805 -48.6403 -48.2935 1.0767 1.6246 -0.2142

JOB |

Energies

Energy Value Units
SCF Done: -914.907497193 Eh
Zero-point correction 0.104108 Eh
Thermal correction to Energy 0.112135 Eh
Thermal correction to Enthalpy 0.113079 Eh
Thermal correction to Gibbs Free Energy 0.070928 Eh
Sum of electronic and zero-point Energies -914.803389 Eh
Sum of electronic and thermal Energies -914.795362 Eh
Sum of electronic and thermal Enthalpies -914.794418 Eh
Sum of electronic and thermal Free Energies -914.836569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2809 -0.7346 2.2537 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3201 -48.6643 -47.6135 0.5700 -1.2092 0.0304

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