GENERAL INFO

Title: 000079639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51185
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: -581.088625573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2326 -12.3549 0.0007 13.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7025 -69.2963 -71.3298 7.9377 -0.0027 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -581.088622946 Eh
Zero-point correction 0.139148 Eh
Thermal correction to Energy 0.150068 Eh
Thermal correction to Enthalpy 0.151013 Eh
Thermal correction to Gibbs Free Energy 0.102066 Eh
Sum of electronic and zero-point Energies -580.949475 Eh
Sum of electronic and thermal Energies -580.938555 Eh
Sum of electronic and thermal Enthalpies -580.937610 Eh
Sum of electronic and thermal Free Energies -580.986557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4276 -12.2864 -0.0007 13.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0344 -71.7421 -71.3298 -8.7114 -0.0028 -0.0003

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