GENERAL INFO

Title: 000089415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1 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: -1844.69607944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9941 -0.1986 0.5536 10.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8828 -140.0219 -131.5197 15.2302 -0.3915 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -1844.69609833 Eh
Zero-point correction 0.262347 Eh
Thermal correction to Energy 0.282092 Eh
Thermal correction to Enthalpy 0.283036 Eh
Thermal correction to Gibbs Free Energy 0.212496 Eh
Sum of electronic and zero-point Energies -1844.433752 Eh
Sum of electronic and thermal Energies -1844.414006 Eh
Sum of electronic and thermal Enthalpies -1844.413062 Eh
Sum of electronic and thermal Free Energies -1844.483603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9155 1.2603 0.5595 10.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7604 -136.4997 -131.5057 18.9916 0.4483 0.1984

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