GENERAL INFO

Title: 000024906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1259.80024219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0019 -2.9271 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5193 -86.4926 -98.5169 1.2170 0.0056 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1259.80022426 Eh
Zero-point correction 0.201200 Eh
Thermal correction to Energy 0.215245 Eh
Thermal correction to Enthalpy 0.216189 Eh
Thermal correction to Gibbs Free Energy 0.159638 Eh
Sum of electronic and zero-point Energies -1259.599024 Eh
Sum of electronic and thermal Energies -1259.584980 Eh
Sum of electronic and thermal Enthalpies -1259.584035 Eh
Sum of electronic and thermal Free Energies -1259.640586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0041 2.9272 2.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2649 -86.7482 -98.8065 -2.1191 -0.0068 -0.0017

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