GENERAL INFO

Title: 000134006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -1497.19624553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2166 -4.3896 -1.3255 6.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2757 -118.6411 -123.1544 -11.7323 -23.2397 -4.5748

JOB |

Energies

Energy Value Units
SCF Done: -1497.19628066 Eh
Zero-point correction 0.187526 Eh
Thermal correction to Energy 0.202633 Eh
Thermal correction to Enthalpy 0.203577 Eh
Thermal correction to Gibbs Free Energy 0.141936 Eh
Sum of electronic and zero-point Energies -1497.008754 Eh
Sum of electronic and thermal Energies -1496.993647 Eh
Sum of electronic and thermal Enthalpies -1496.992703 Eh
Sum of electronic and thermal Free Energies -1497.054345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3088 3.9635 -2.1292 6.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1661 -122.3669 -115.5531 23.9299 11.6490 0.4213

Report data Creative Commons License
This HTML file Creative Commons License