GENERAL INFO

Title: 000178678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -2032.53269522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7181 -2.8450 0.5470 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8243 -155.7054 -150.5245 18.3165 0.9967 -6.3716

JOB |

Energies

Energy Value Units
SCF Done: -2032.53263944 Eh
Zero-point correction 0.245735 Eh
Thermal correction to Energy 0.266569 Eh
Thermal correction to Enthalpy 0.267513 Eh
Thermal correction to Gibbs Free Energy 0.192780 Eh
Sum of electronic and zero-point Energies -2032.286904 Eh
Sum of electronic and thermal Energies -2032.266071 Eh
Sum of electronic and thermal Enthalpies -2032.265126 Eh
Sum of electronic and thermal Free Energies -2032.339859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0499 2.5296 0.2837 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7091 -145.1017 -154.3903 -14.5265 -6.6750 -5.7665

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