GENERAL INFO

Title: 000237311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4S
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: -1348.11644075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4021 -1.3409 0.0358 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7974 -125.4400 -155.8072 -1.5026 0.0387 -0.9362

JOB |

Energies

Energy Value Units
SCF Done: -1348.11647414 Eh
Zero-point correction 0.284489 Eh
Thermal correction to Energy 0.303798 Eh
Thermal correction to Enthalpy 0.304742 Eh
Thermal correction to Gibbs Free Energy 0.234347 Eh
Sum of electronic and zero-point Energies -1347.831985 Eh
Sum of electronic and thermal Energies -1347.812676 Eh
Sum of electronic and thermal Enthalpies -1347.811732 Eh
Sum of electronic and thermal Free Energies -1347.882127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4244 -1.3177 0.0072 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -125.6998 -155.8368 0.8639 -0.0110 -0.0351

Report data Creative Commons License
This HTML file Creative Commons License