GENERAL INFO

Title: 000063346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1460.38493278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 0.1042 -1.4603 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9999 -141.8058 -146.3520 11.3291 -2.0625 -0.3126

JOB |

Energies

Energy Value Units
SCF Done: -1460.38486943 Eh
Zero-point correction 0.285703 Eh
Thermal correction to Energy 0.306854 Eh
Thermal correction to Enthalpy 0.307798 Eh
Thermal correction to Gibbs Free Energy 0.232973 Eh
Sum of electronic and zero-point Energies -1460.099166 Eh
Sum of electronic and thermal Energies -1460.078015 Eh
Sum of electronic and thermal Enthalpies -1460.077071 Eh
Sum of electronic and thermal Free Energies -1460.151896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2866 -0.2571 -1.4396 1.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9815 -140.7368 -146.6780 11.4148 0.8004 0.0056

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