GENERAL INFO

Title: 000029305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.985014955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0928 -1.4089 -0.5782 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5570 -79.5533 -75.0394 -15.3042 -1.5286 -7.1845

JOB |

Energies

Energy Value Units
SCF Done: -622.985021340 Eh
Zero-point correction 0.147190 Eh
Thermal correction to Energy 0.157372 Eh
Thermal correction to Enthalpy 0.158317 Eh
Thermal correction to Gibbs Free Energy 0.111372 Eh
Sum of electronic and zero-point Energies -622.837831 Eh
Sum of electronic and thermal Energies -622.827649 Eh
Sum of electronic and thermal Enthalpies -622.826705 Eh
Sum of electronic and thermal Free Energies -622.873649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0646 -1.4339 0.5691 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9382 -79.2167 -74.8270 15.6374 -1.4970 6.9558

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