GENERAL INFO

Title: 000090653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -583.918366725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8457 4.6090 0.0846 6.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6129 -53.3871 -65.3602 6.8372 -0.3485 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -583.918366196 Eh
Zero-point correction 0.124415 Eh
Thermal correction to Energy 0.134313 Eh
Thermal correction to Enthalpy 0.135257 Eh
Thermal correction to Gibbs Free Energy 0.088683 Eh
Sum of electronic and zero-point Energies -583.793951 Eh
Sum of electronic and thermal Energies -583.784053 Eh
Sum of electronic and thermal Enthalpies -583.783109 Eh
Sum of electronic and thermal Free Energies -583.829683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6551 -4.8838 0.1016 6.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0140 -52.8227 -65.3572 6.7630 0.4329 0.0649

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