GENERAL INFO

Title: 000129423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1207.75112391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4779 0.5202 2.5696 8.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7379 -101.0785 -112.3406 13.0947 -17.9574 5.6591

JOB |

Energies

Energy Value Units
SCF Done: -1207.75111165 Eh
Zero-point correction 0.202872 Eh
Thermal correction to Energy 0.219757 Eh
Thermal correction to Enthalpy 0.220701 Eh
Thermal correction to Gibbs Free Energy 0.157936 Eh
Sum of electronic and zero-point Energies -1207.548240 Eh
Sum of electronic and thermal Energies -1207.531355 Eh
Sum of electronic and thermal Enthalpies -1207.530411 Eh
Sum of electronic and thermal Free Energies -1207.593175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3533 -0.9651 2.8356 8.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1493 -99.7396 -114.1747 12.1406 16.2585 -4.4798

Report data Creative Commons License
This HTML file Creative Commons License