GENERAL INFO

Title: 000181930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 1 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: -944.611096530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9438 -3.1742 0.0000 3.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4517 -96.0078 -81.8528 -10.5015 0.0048 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -944.611141527 Eh
Zero-point correction 0.120685 Eh
Thermal correction to Energy 0.130233 Eh
Thermal correction to Enthalpy 0.131177 Eh
Thermal correction to Gibbs Free Energy 0.085145 Eh
Sum of electronic and zero-point Energies -944.490456 Eh
Sum of electronic and thermal Energies -944.480908 Eh
Sum of electronic and thermal Enthalpies -944.479964 Eh
Sum of electronic and thermal Free Energies -944.525996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 3.3728 0.0002 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4487 -97.5413 -81.8536 -7.7448 0.0000 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License