GENERAL INFO

Title: 000136232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1142.00690641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2474 -0.0003 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5870 -73.3127 -83.1009 -0.0002 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1142.00690641 Eh
Zero-point correction 0.118601 Eh
Thermal correction to Energy 0.127234 Eh
Thermal correction to Enthalpy 0.128178 Eh
Thermal correction to Gibbs Free Energy 0.084521 Eh
Sum of electronic and zero-point Energies -1141.888305 Eh
Sum of electronic and thermal Energies -1141.879672 Eh
Sum of electronic and thermal Enthalpies -1141.878728 Eh
Sum of electronic and thermal Free Energies -1141.922386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2474 0.0003 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5870 -71.9125 -83.1008 0.0001 -0.0002 0.0008

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