GENERAL INFO

Title: 000148632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -892.839555662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3935 -0.9145 2.9094 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0723 -69.9136 -80.3066 -3.8065 -0.0587 -0.7480

JOB |

Energies

Energy Value Units
SCF Done: -892.839522529 Eh
Zero-point correction 0.167552 Eh
Thermal correction to Energy 0.179809 Eh
Thermal correction to Enthalpy 0.180753 Eh
Thermal correction to Gibbs Free Energy 0.126878 Eh
Sum of electronic and zero-point Energies -892.671970 Eh
Sum of electronic and thermal Energies -892.659714 Eh
Sum of electronic and thermal Enthalpies -892.658769 Eh
Sum of electronic and thermal Free Energies -892.712645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7424 1.0525 -2.2370 5.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4271 -76.5311 -74.2179 5.9164 0.6555 4.9095

Report data Creative Commons License
This HTML file Creative Commons License