GENERAL INFO

Title: 000169078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 3
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: -676.167922723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -6.1191 0.0097 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5534 -68.3569 -74.5386 -10.7087 0.0292 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -676.167920443 Eh
Zero-point correction 0.134507 Eh
Thermal correction to Energy 0.144433 Eh
Thermal correction to Enthalpy 0.145377 Eh
Thermal correction to Gibbs Free Energy 0.099026 Eh
Sum of electronic and zero-point Energies -676.033414 Eh
Sum of electronic and thermal Energies -676.023487 Eh
Sum of electronic and thermal Enthalpies -676.022543 Eh
Sum of electronic and thermal Free Energies -676.068895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 -6.1182 0.0085 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4941 -68.7093 -74.5385 -10.7261 0.0311 -0.0048

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