GENERAL INFO

Title: 000150402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 4 O 4 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: -1339.30580585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1215 -0.0194 5.8970 6.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3599 -130.1167 -131.3018 -3.0023 -7.6185 5.8751

JOB |

Energies

Energy Value Units
SCF Done: -1339.30584029 Eh
Zero-point correction 0.163861 Eh
Thermal correction to Energy 0.179837 Eh
Thermal correction to Enthalpy 0.180781 Eh
Thermal correction to Gibbs Free Energy 0.119245 Eh
Sum of electronic and zero-point Energies -1339.141980 Eh
Sum of electronic and thermal Energies -1339.126004 Eh
Sum of electronic and thermal Enthalpies -1339.125060 Eh
Sum of electronic and thermal Free Energies -1339.186595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8616 -5.3530 -1.5606 6.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2305 -131.2285 -127.2327 -14.4273 -4.3891 5.3349

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