GENERAL INFO

Title: 000145351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1297.86870726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -0.0003 1.6473 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1199 -96.3619 -108.5696 -0.0011 -1.7422 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1297.86870382 Eh
Zero-point correction 0.208694 Eh
Thermal correction to Energy 0.221954 Eh
Thermal correction to Enthalpy 0.222898 Eh
Thermal correction to Gibbs Free Energy 0.169668 Eh
Sum of electronic and zero-point Energies -1297.660010 Eh
Sum of electronic and thermal Energies -1297.646750 Eh
Sum of electronic and thermal Enthalpies -1297.645806 Eh
Sum of electronic and thermal Free Energies -1297.699036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2870 0.0000 1.6410 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0063 -96.3615 -108.3415 0.0000 -1.6226 -0.0001

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