GENERAL INFO

Title: 000029216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 1 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: -1024.34744556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0839 0.4631 -0.0169 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3979 -81.1986 -99.2934 -2.6060 0.1406 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1024.34744249 Eh
Zero-point correction 0.198295 Eh
Thermal correction to Energy 0.211463 Eh
Thermal correction to Enthalpy 0.212407 Eh
Thermal correction to Gibbs Free Energy 0.158233 Eh
Sum of electronic and zero-point Energies -1024.149148 Eh
Sum of electronic and thermal Energies -1024.135979 Eh
Sum of electronic and thermal Enthalpies -1024.135035 Eh
Sum of electronic and thermal Free Energies -1024.189209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0603 0.6005 -0.0155 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6965 -81.2850 -99.2927 -2.9390 0.1383 -0.0484

Report data Creative Commons License
This HTML file Creative Commons License