GENERAL INFO

Title: 000081062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -942.318997200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4521 -3.9354 0.0000 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2773 -68.1533 -74.5816 -4.7668 -0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -942.319027244 Eh
Zero-point correction 0.087949 Eh
Thermal correction to Energy 0.097259 Eh
Thermal correction to Enthalpy 0.098203 Eh
Thermal correction to Gibbs Free Energy 0.051324 Eh
Sum of electronic and zero-point Energies -942.231078 Eh
Sum of electronic and thermal Energies -942.221768 Eh
Sum of electronic and thermal Enthalpies -942.220824 Eh
Sum of electronic and thermal Free Energies -942.267703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1984 4.7507 0.0000 5.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9858 -71.0202 -74.5826 10.1325 0.0008 0.0014

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