GENERAL INFO

Title: 000285258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O2S3
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: -1990.99131657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0044 -5.7503 5.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4730 -136.8194 -154.0802 -22.8530 -0.0384 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -1990.99137875 Eh
Zero-point correction 0.186203 Eh
Thermal correction to Energy 0.206022 Eh
Thermal correction to Enthalpy 0.206966 Eh
Thermal correction to Gibbs Free Energy 0.134605 Eh
Sum of electronic and zero-point Energies -1990.805176 Eh
Sum of electronic and thermal Energies -1990.785357 Eh
Sum of electronic and thermal Enthalpies -1990.784413 Eh
Sum of electronic and thermal Free Energies -1990.856774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0005 -5.7495 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6201 -115.6702 -155.1683 14.4642 0.0037 -0.0031

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