GENERAL INFO

Title: 000208313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 3 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1213.98105919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7855 0.4751 -0.6179 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0908 -103.8383 -102.3564 -12.0535 -14.2475 -4.6648

JOB |

Energies

Energy Value Units
SCF Done: -1213.98105062 Eh
Zero-point correction 0.237123 Eh
Thermal correction to Energy 0.256821 Eh
Thermal correction to Enthalpy 0.257765 Eh
Thermal correction to Gibbs Free Energy 0.187523 Eh
Sum of electronic and zero-point Energies -1213.743927 Eh
Sum of electronic and thermal Energies -1213.724230 Eh
Sum of electronic and thermal Enthalpies -1213.723286 Eh
Sum of electronic and thermal Free Energies -1213.793527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -1.2299 3.1100 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4195 -99.2796 -108.0476 10.5030 1.0886 -6.3449

Report data Creative Commons License
This HTML file Creative Commons License