GENERAL INFO

Title: 000113368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87639
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: -1396.48075679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1066 -3.3555 -1.5026 11.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1297 -93.6629 -117.9382 5.1894 -4.1219 -9.6743

JOB |

Energies

Energy Value Units
SCF Done: -1396.48074091 Eh
Zero-point correction 0.157308 Eh
Thermal correction to Energy 0.175582 Eh
Thermal correction to Enthalpy 0.176526 Eh
Thermal correction to Gibbs Free Energy 0.110312 Eh
Sum of electronic and zero-point Energies -1396.323432 Eh
Sum of electronic and thermal Energies -1396.305159 Eh
Sum of electronic and thermal Enthalpies -1396.304215 Eh
Sum of electronic and thermal Free Energies -1396.370429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7008 -5.4015 1.6322 12.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2584 -90.0800 -118.4198 -8.1721 -3.1878 9.1322

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