GENERAL INFO

Title: 000145717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 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: -963.353822055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -4.7600 -0.6996 4.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0061 -73.6617 -73.5914 -3.9343 -0.5649 0.6450

JOB |

Energies

Energy Value Units
SCF Done: -963.353826554 Eh
Zero-point correction 0.096272 Eh
Thermal correction to Energy 0.107732 Eh
Thermal correction to Enthalpy 0.108676 Eh
Thermal correction to Gibbs Free Energy 0.055505 Eh
Sum of electronic and zero-point Energies -963.257555 Eh
Sum of electronic and thermal Energies -963.246094 Eh
Sum of electronic and thermal Enthalpies -963.245150 Eh
Sum of electronic and thermal Free Energies -963.298322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 4.7804 0.5426 4.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9967 -73.2517 -73.5924 4.6216 1.4598 0.9422

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