GENERAL INFO

Title: 000190738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2 S 1
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: -1290.94069518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 2.1456 -0.2622 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4227 -122.5783 -135.9343 8.7311 0.3207 -1.5987

JOB |

Energies

Energy Value Units
SCF Done: -1290.94064466 Eh
Zero-point correction 0.253753 Eh
Thermal correction to Energy 0.272593 Eh
Thermal correction to Enthalpy 0.273537 Eh
Thermal correction to Gibbs Free Energy 0.203556 Eh
Sum of electronic and zero-point Energies -1290.686892 Eh
Sum of electronic and thermal Energies -1290.668052 Eh
Sum of electronic and thermal Enthalpies -1290.667108 Eh
Sum of electronic and thermal Free Energies -1290.737088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5197 -2.1578 0.0207 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6649 -122.4325 -136.1768 9.1355 0.0116 0.0206

Report data Creative Commons License
This HTML file Creative Commons License