GENERAL INFO

Title: 000142301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -923.263897538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8688 -0.2508 2.0448 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1883 -98.2761 -104.2113 -1.8135 2.7053 0.8339

JOB |

Energies

Energy Value Units
SCF Done: -923.263879409 Eh
Zero-point correction 0.155806 Eh
Thermal correction to Energy 0.171241 Eh
Thermal correction to Enthalpy 0.172186 Eh
Thermal correction to Gibbs Free Energy 0.111162 Eh
Sum of electronic and zero-point Energies -923.108074 Eh
Sum of electronic and thermal Energies -923.092638 Eh
Sum of electronic and thermal Enthalpies -923.091694 Eh
Sum of electronic and thermal Free Energies -923.152717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8475 0.1945 -2.0905 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4431 -98.2894 -104.3332 1.4699 -2.6111 0.3649

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