GENERAL INFO

Title: 000237016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.931523710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 -1.7665 -0.7138 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8271 -80.0835 -62.5475 5.9292 -5.6629 4.2490

JOB |

Energies

Energy Value Units
SCF Done: -567.931514655 Eh
Zero-point correction 0.142370 Eh
Thermal correction to Energy 0.153113 Eh
Thermal correction to Enthalpy 0.154057 Eh
Thermal correction to Gibbs Free Energy 0.106048 Eh
Sum of electronic and zero-point Energies -567.789145 Eh
Sum of electronic and thermal Energies -567.778401 Eh
Sum of electronic and thermal Enthalpies -567.777457 Eh
Sum of electronic and thermal Free Energies -567.825466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -1.5488 1.2280 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8351 -82.4228 -61.1685 -2.7237 -4.4957 1.0753

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