GENERAL INFO

Title: 000055025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 S 3
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: -1695.81324513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 0.6504 0.8187 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4624 -100.5810 -121.1392 -1.6079 -0.6569 -2.1260

JOB |

Energies

Energy Value Units
SCF Done: -1695.81324284 Eh
Zero-point correction 0.209583 Eh
Thermal correction to Energy 0.224394 Eh
Thermal correction to Enthalpy 0.225338 Eh
Thermal correction to Gibbs Free Energy 0.166380 Eh
Sum of electronic and zero-point Energies -1695.603660 Eh
Sum of electronic and thermal Energies -1695.588849 Eh
Sum of electronic and thermal Enthalpies -1695.587904 Eh
Sum of electronic and thermal Free Energies -1695.646863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3625 0.3465 0.9555 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3685 -101.3393 -120.9463 -1.8610 -1.7972 -1.2895

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