GENERAL INFO

Title: 000178153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1228.29678637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4928 5.4121 -0.1582 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7611 -132.4713 -111.6331 -9.0986 -0.3491 0.9209

JOB |

Energies

Energy Value Units
SCF Done: -1228.29678205 Eh
Zero-point correction 0.181569 Eh
Thermal correction to Energy 0.197212 Eh
Thermal correction to Enthalpy 0.198156 Eh
Thermal correction to Gibbs Free Energy 0.135955 Eh
Sum of electronic and zero-point Energies -1228.115213 Eh
Sum of electronic and thermal Energies -1228.099570 Eh
Sum of electronic and thermal Enthalpies -1228.098626 Eh
Sum of electronic and thermal Free Energies -1228.160827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8486 -5.0764 -0.4687 7.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3189 -131.8929 -111.7148 -8.9560 0.6073 -0.7515

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