GENERAL INFO

Title: 000226984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2S
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: -1214.61923271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3929 6.8569 2.3156 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8218 -108.5705 -118.1758 30.2979 3.1240 -12.7277

JOB |

Energies

Energy Value Units
SCF Done: -1214.61919614 Eh
Zero-point correction 0.237456 Eh
Thermal correction to Energy 0.255773 Eh
Thermal correction to Enthalpy 0.256717 Eh
Thermal correction to Gibbs Free Energy 0.188148 Eh
Sum of electronic and zero-point Energies -1214.381740 Eh
Sum of electronic and thermal Energies -1214.363423 Eh
Sum of electronic and thermal Enthalpies -1214.362479 Eh
Sum of electronic and thermal Free Energies -1214.431049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 6.5605 -2.9691 7.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1657 -108.6633 -120.6484 -27.9749 4.8586 11.7250

Report data Creative Commons License
This HTML file Creative Commons License