GENERAL INFO

Title: 000291202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12S2
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: -1297.86723176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9651 -0.2355 0.2897 1.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1675 -91.6695 -113.7657 4.0968 -0.9264 -0.5000

JOB |

Energies

Energy Value Units
SCF Done: -1297.86716290 Eh
Zero-point correction 0.210152 Eh
Thermal correction to Energy 0.223168 Eh
Thermal correction to Enthalpy 0.224112 Eh
Thermal correction to Gibbs Free Energy 0.167661 Eh
Sum of electronic and zero-point Energies -1297.657011 Eh
Sum of electronic and thermal Energies -1297.643995 Eh
Sum of electronic and thermal Enthalpies -1297.643051 Eh
Sum of electronic and thermal Free Energies -1297.699502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 -0.1588 0.3194 1.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8547 -92.4505 -113.3088 3.2768 -1.4954 -3.0800

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