GENERAL INFO

Title: 000109121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 3 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.46573192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2157 -2.3925 1.8959 11.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7279 -85.6459 -122.3079 9.2518 -3.8959 7.9081

JOB |

Energies

Energy Value Units
SCF Done: -1396.46577058 Eh
Zero-point correction 0.157326 Eh
Thermal correction to Energy 0.175220 Eh
Thermal correction to Enthalpy 0.176164 Eh
Thermal correction to Gibbs Free Energy 0.111752 Eh
Sum of electronic and zero-point Energies -1396.308445 Eh
Sum of electronic and thermal Energies -1396.290551 Eh
Sum of electronic and thermal Enthalpies -1396.289607 Eh
Sum of electronic and thermal Free Energies -1396.354019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6155 2.1704 1.7073 12.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4115 -83.5829 -122.0917 6.0487 4.5075 -7.5171

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