GENERAL INFO

Title: 000268901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2S2
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: -1479.02005086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 2.0861 -0.0886 2.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5845 -114.0758 -123.4429 -3.6939 4.6075 8.3963

JOB |

Energies

Energy Value Units
SCF Done: -1479.02005466 Eh
Zero-point correction 0.170233 Eh
Thermal correction to Energy 0.185100 Eh
Thermal correction to Enthalpy 0.186044 Eh
Thermal correction to Gibbs Free Energy 0.125196 Eh
Sum of electronic and zero-point Energies -1478.849822 Eh
Sum of electronic and thermal Energies -1478.834955 Eh
Sum of electronic and thermal Enthalpies -1478.834011 Eh
Sum of electronic and thermal Free Energies -1478.894859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 -2.1914 -0.5291 2.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4047 -116.6164 -117.2820 10.4588 -6.7200 6.8974

Report data Creative Commons License
This HTML file Creative Commons License