GENERAL INFO

Title: 000256907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4OS
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: -1193.74325350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0363 -1.7578 -0.0527 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1356 -120.4819 -121.1019 -3.1141 -0.4639 -2.2784

JOB |

Energies

Energy Value Units
SCF Done: -1193.74325958 Eh
Zero-point correction 0.230769 Eh
Thermal correction to Energy 0.247673 Eh
Thermal correction to Enthalpy 0.248617 Eh
Thermal correction to Gibbs Free Energy 0.184616 Eh
Sum of electronic and zero-point Energies -1193.512490 Eh
Sum of electronic and thermal Energies -1193.495587 Eh
Sum of electronic and thermal Enthalpies -1193.494642 Eh
Sum of electronic and thermal Free Energies -1193.558643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0786 1.6577 -0.0333 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2460 -120.0117 -121.1351 3.4433 1.4130 -1.9629

Report data Creative Commons License
This HTML file Creative Commons License