GENERAL INFO

Title: 000137575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1106.36882094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.6028 -0.0594 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5970 -75.2127 -80.2902 -0.0200 0.0007 0.5381

JOB |

Energies

Energy Value Units
SCF Done: -1106.36882132 Eh
Zero-point correction 0.155318 Eh
Thermal correction to Energy 0.166502 Eh
Thermal correction to Enthalpy 0.167447 Eh
Thermal correction to Gibbs Free Energy 0.116106 Eh
Sum of electronic and zero-point Energies -1106.213503 Eh
Sum of electronic and thermal Energies -1106.202319 Eh
Sum of electronic and thermal Enthalpies -1106.201375 Eh
Sum of electronic and thermal Free Energies -1106.252715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6038 0.0216 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5970 -73.4739 -80.2451 0.0002 0.0006 -0.0191

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