GENERAL INFO

Title: 000145352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79402
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: -1297.87434654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6767 0.0000 -1.0639 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7231 -97.8919 -108.8429 0.0000 1.0832 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1297.87432319 Eh
Zero-point correction 0.208449 Eh
Thermal correction to Energy 0.221830 Eh
Thermal correction to Enthalpy 0.222774 Eh
Thermal correction to Gibbs Free Energy 0.168883 Eh
Sum of electronic and zero-point Energies -1297.665874 Eh
Sum of electronic and thermal Energies -1297.652493 Eh
Sum of electronic and thermal Enthalpies -1297.651549 Eh
Sum of electronic and thermal Free Energies -1297.705440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 0.0000 1.1026 1.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5448 -97.8922 -108.3966 0.0000 -2.0282 0.0000

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