GENERAL INFO

Title: 000289703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4S
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: -1117.37409755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2936 4.8925 0.0009 4.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9893 -103.2236 -117.8805 -15.9289 -0.0021 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1117.37411171 Eh
Zero-point correction 0.204412 Eh
Thermal correction to Energy 0.219166 Eh
Thermal correction to Enthalpy 0.220110 Eh
Thermal correction to Gibbs Free Energy 0.160456 Eh
Sum of electronic and zero-point Energies -1117.169699 Eh
Sum of electronic and thermal Energies -1117.154946 Eh
Sum of electronic and thermal Enthalpies -1117.154002 Eh
Sum of electronic and thermal Free Energies -1117.213656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 -4.8979 0.0002 4.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6759 -104.0622 -117.8808 17.0848 -0.0013 0.0000

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