GENERAL INFO

Title: 000112331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.281900175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 -3.8141 -0.6795 4.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7103 -46.6650 -74.1579 -12.9372 -4.2762 2.3551

JOB |

Energies

Energy Value Units
SCF Done: -623.281902379 Eh
Zero-point correction 0.154649 Eh
Thermal correction to Energy 0.166936 Eh
Thermal correction to Enthalpy 0.167880 Eh
Thermal correction to Gibbs Free Energy 0.115355 Eh
Sum of electronic and zero-point Energies -623.127254 Eh
Sum of electronic and thermal Energies -623.114966 Eh
Sum of electronic and thermal Enthalpies -623.114022 Eh
Sum of electronic and thermal Free Energies -623.166547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3377 -3.6958 0.8701 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2158 -45.8003 -73.7604 13.9720 -3.4493 0.5272

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