GENERAL INFO

Title: 000111857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 4 O 3 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1610.55758877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4183 -1.3174 2.6849 12.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1621 -163.2404 -133.3369 -4.4188 6.2754 -1.0813

JOB |

Energies

Energy Value Units
SCF Done: -1610.55760816 Eh
Zero-point correction 0.286369 Eh
Thermal correction to Energy 0.310388 Eh
Thermal correction to Enthalpy 0.311333 Eh
Thermal correction to Gibbs Free Energy 0.231083 Eh
Sum of electronic and zero-point Energies -1610.271239 Eh
Sum of electronic and thermal Energies -1610.247220 Eh
Sum of electronic and thermal Enthalpies -1610.246276 Eh
Sum of electronic and thermal Free Energies -1610.326525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3412 -1.7112 -1.1797 14.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7082 -132.6160 -162.6640 -10.6414 -5.5484 -0.3548

Report data Creative Commons License
This HTML file Creative Commons License