GENERAL INFO

Title: 000097099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 1 S 2
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: -1647.05814961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 -0.0775 -2.0013 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3439 -144.0237 -135.2687 -2.9091 15.9859 0.2527

JOB |

Energies

Energy Value Units
SCF Done: -1647.05814829 Eh
Zero-point correction 0.251030 Eh
Thermal correction to Energy 0.270547 Eh
Thermal correction to Enthalpy 0.271492 Eh
Thermal correction to Gibbs Free Energy 0.199972 Eh
Sum of electronic and zero-point Energies -1646.807119 Eh
Sum of electronic and thermal Energies -1646.787601 Eh
Sum of electronic and thermal Enthalpies -1646.786657 Eh
Sum of electronic and thermal Free Energies -1646.858176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0245 -0.0534 2.0189 4.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6694 -143.8374 -135.1433 1.9864 -16.3925 -0.1748

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