GENERAL INFO

Title: 000265561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O3
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: -676.034100531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4661 1.5029 0.1767 12.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0846 -90.5605 -74.5903 -2.3951 0.7928 0.6633

JOB |

Energies

Energy Value Units
SCF Done: -676.034091791 Eh
Zero-point correction 0.130091 Eh
Thermal correction to Energy 0.141432 Eh
Thermal correction to Enthalpy 0.142376 Eh
Thermal correction to Gibbs Free Energy 0.092634 Eh
Sum of electronic and zero-point Energies -675.904001 Eh
Sum of electronic and thermal Energies -675.892660 Eh
Sum of electronic and thermal Enthalpies -675.891715 Eh
Sum of electronic and thermal Free Energies -675.941458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5003 -1.1982 0.0062 12.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9537 -90.5097 -74.5269 -2.3385 0.0223 0.0128

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