GENERAL INFO

Title: 000042239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1260.97995778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 0.1488 -0.0858 1.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2249 -90.5464 -108.3980 -2.8510 -0.9987 3.8978

JOB |

Energies

Energy Value Units
SCF Done: -1260.97998926 Eh
Zero-point correction 0.224371 Eh
Thermal correction to Energy 0.238332 Eh
Thermal correction to Enthalpy 0.239276 Eh
Thermal correction to Gibbs Free Energy 0.182118 Eh
Sum of electronic and zero-point Energies -1260.755618 Eh
Sum of electronic and thermal Energies -1260.741658 Eh
Sum of electronic and thermal Enthalpies -1260.740713 Eh
Sum of electronic and thermal Free Energies -1260.797871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0743 0.1559 0.1028 1.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3131 -90.0213 -108.9947 2.7796 -0.7672 -2.0155

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