GENERAL INFO

Title: 000068982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 S 3
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: -1233.16954357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0042 -1.3170 0.0004 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0553 -43.1517 -48.1682 2.9551 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1233.16955257 Eh
Zero-point correction 0.023729 Eh
Thermal correction to Energy 0.029122 Eh
Thermal correction to Enthalpy 0.030066 Eh
Thermal correction to Gibbs Free Energy -0.005935 Eh
Sum of electronic and zero-point Energies -1233.145823 Eh
Sum of electronic and thermal Energies -1233.140431 Eh
Sum of electronic and thermal Enthalpies -1233.139486 Eh
Sum of electronic and thermal Free Energies -1233.175488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 2.3971 0.0004 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0017 -47.4103 -48.1682 -0.0921 0.0001 0.0003

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