GENERAL INFO

Title: 000123094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1462.72148344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8538 -0.0001 0.0004 4.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6464 -73.6023 -83.4712 -0.0002 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1462.72148344 Eh
Zero-point correction 0.086995 Eh
Thermal correction to Energy 0.095567 Eh
Thermal correction to Enthalpy 0.096511 Eh
Thermal correction to Gibbs Free Energy 0.052426 Eh
Sum of electronic and zero-point Energies -1462.634488 Eh
Sum of electronic and thermal Energies -1462.625917 Eh
Sum of electronic and thermal Enthalpies -1462.624973 Eh
Sum of electronic and thermal Free Energies -1462.669057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8538 0.0000 0.0004 4.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7103 -73.6023 -83.4712 0.0000 -0.0002 -0.0002

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