GENERAL INFO

Title: 000076292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -581.111874085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3064 -5.8040 -0.0001 5.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6823 -86.2639 -71.2791 -8.1575 -0.0021 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -581.111829840 Eh
Zero-point correction 0.141100 Eh
Thermal correction to Energy 0.151202 Eh
Thermal correction to Enthalpy 0.152146 Eh
Thermal correction to Gibbs Free Energy 0.105837 Eh
Sum of electronic and zero-point Energies -580.970730 Eh
Sum of electronic and thermal Energies -580.960628 Eh
Sum of electronic and thermal Enthalpies -580.959684 Eh
Sum of electronic and thermal Free Energies -581.005992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 -5.5478 -0.0001 5.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6212 -88.0048 -71.2782 -0.6667 -0.0025 0.0017

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