GENERAL INFO

Title: 000269948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.802097775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4570 -1.1049 1.0387 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6159 -55.4257 -69.1395 -7.5433 0.4519 0.9155

JOB |

Energies

Energy Value Units
SCF Done: -530.802097016 Eh
Zero-point correction 0.144118 Eh
Thermal correction to Energy 0.154486 Eh
Thermal correction to Enthalpy 0.155430 Eh
Thermal correction to Gibbs Free Energy 0.108199 Eh
Sum of electronic and zero-point Energies -530.657979 Eh
Sum of electronic and thermal Energies -530.647611 Eh
Sum of electronic and thermal Enthalpies -530.646667 Eh
Sum of electronic and thermal Free Energies -530.693898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 1.3029 -0.9568 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1645 -56.2267 -69.1077 7.7151 -0.5372 0.8011

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