GENERAL INFO

Title: 000052322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 6
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: -939.326748213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7355 -0.0048 -0.5225 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1100 -119.1832 -91.8307 -0.0042 0.4046 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -939.326744297 Eh
Zero-point correction 0.146627 Eh
Thermal correction to Energy 0.161694 Eh
Thermal correction to Enthalpy 0.162638 Eh
Thermal correction to Gibbs Free Energy 0.103500 Eh
Sum of electronic and zero-point Energies -939.180117 Eh
Sum of electronic and thermal Energies -939.165050 Eh
Sum of electronic and thermal Enthalpies -939.164106 Eh
Sum of electronic and thermal Free Energies -939.223244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7500 -0.0031 0.4717 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1618 -119.1827 -91.8566 0.0034 -0.3054 -0.0122

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