GENERAL INFO

Title: 000191260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.49346815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0634 3.1042 6.3684 7.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1200 -107.7337 -103.7438 -0.1575 17.2445 0.7329

JOB |

Energies

Energy Value Units
SCF Done: -1136.49348323 Eh
Zero-point correction 0.200942 Eh
Thermal correction to Energy 0.215263 Eh
Thermal correction to Enthalpy 0.216208 Eh
Thermal correction to Gibbs Free Energy 0.159181 Eh
Sum of electronic and zero-point Energies -1136.292541 Eh
Sum of electronic and thermal Energies -1136.278220 Eh
Sum of electronic and thermal Enthalpies -1136.277276 Eh
Sum of electronic and thermal Free Energies -1136.334302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4850 -2.4508 6.5014 7.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6157 -107.7146 -103.1061 -1.4280 -18.4297 -1.4352

Report data Creative Commons License
This HTML file Creative Commons License