GENERAL INFO

Title: 000003435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 5
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: -848.260642131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7306 -3.4324 -0.4605 5.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9964 -88.6690 -88.7034 35.0299 2.1247 0.5394

JOB |

Energies

Energy Value Units
SCF Done: -848.260643809 Eh
Zero-point correction 0.155017 Eh
Thermal correction to Energy 0.168956 Eh
Thermal correction to Enthalpy 0.169900 Eh
Thermal correction to Gibbs Free Energy 0.111855 Eh
Sum of electronic and zero-point Energies -848.105627 Eh
Sum of electronic and thermal Energies -848.091688 Eh
Sum of electronic and thermal Enthalpies -848.090744 Eh
Sum of electronic and thermal Free Energies -848.148789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7894 -3.3672 0.3111 5.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7410 -89.9868 -88.8135 -35.6185 0.9118 0.0903

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