GENERAL INFO

Title: 000002653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 8 O 4 S 3
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: -2433.78794809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6812 4.5476 -2.4910 7.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6946 -210.5368 -174.1935 -43.4466 3.0108 -7.7330

JOB |

Energies

Energy Value Units
SCF Done: -2433.78791622 Eh
Zero-point correction 0.262860 Eh
Thermal correction to Energy 0.289388 Eh
Thermal correction to Enthalpy 0.290333 Eh
Thermal correction to Gibbs Free Energy 0.199229 Eh
Sum of electronic and zero-point Energies -2433.525056 Eh
Sum of electronic and thermal Energies -2433.498528 Eh
Sum of electronic and thermal Enthalpies -2433.497584 Eh
Sum of electronic and thermal Free Energies -2433.588688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9237 4.8878 -0.4170 7.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2370 -189.9375 -186.7179 -41.6089 -16.1695 -14.4819

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