GENERAL INFO

Title: 000194002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -929.778645583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9318 0.2686 0.0022 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4981 -73.3667 -86.3742 -6.4600 -0.4167 0.5837

JOB |

Energies

Energy Value Units
SCF Done: -929.778679034 Eh
Zero-point correction 0.153922 Eh
Thermal correction to Energy 0.165118 Eh
Thermal correction to Enthalpy 0.166062 Eh
Thermal correction to Gibbs Free Energy 0.115707 Eh
Sum of electronic and zero-point Energies -929.624757 Eh
Sum of electronic and thermal Energies -929.613561 Eh
Sum of electronic and thermal Enthalpies -929.612617 Eh
Sum of electronic and thermal Free Energies -929.662972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9206 -0.3700 0.0002 2.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2370 -73.0009 -86.4001 -5.5258 -0.0156 -0.0178

Report data Creative Commons License
This HTML file Creative Commons License