GENERAL INFO

Title: 000055021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1222.93791408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6104 0.7400 -0.8762 1.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1059 -93.1220 -92.1843 -5.5785 3.8027 -4.9064

JOB |

Energies

Energy Value Units
SCF Done: -1222.93788487 Eh
Zero-point correction 0.219620 Eh
Thermal correction to Energy 0.232663 Eh
Thermal correction to Enthalpy 0.233607 Eh
Thermal correction to Gibbs Free Energy 0.178261 Eh
Sum of electronic and zero-point Energies -1222.718265 Eh
Sum of electronic and thermal Energies -1222.705222 Eh
Sum of electronic and thermal Enthalpies -1222.704278 Eh
Sum of electronic and thermal Free Energies -1222.759624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 -0.6076 1.0013 1.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1894 -94.3769 -90.2594 4.7776 -4.3127 -4.8219

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