GENERAL INFO

Title: 000096173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64514
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: -622.899497243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2744 3.9784 0.0019 9.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6201 -75.7023 -75.7166 6.6137 -0.0008 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -622.899509105 Eh
Zero-point correction 0.144560 Eh
Thermal correction to Energy 0.155059 Eh
Thermal correction to Enthalpy 0.156003 Eh
Thermal correction to Gibbs Free Energy 0.107789 Eh
Sum of electronic and zero-point Energies -622.754949 Eh
Sum of electronic and thermal Energies -622.744450 Eh
Sum of electronic and thermal Enthalpies -622.743506 Eh
Sum of electronic and thermal Free Energies -622.791720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3862 -3.7370 0.0019 9.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2705 -76.3592 -75.7166 6.2849 0.0014 -0.0005

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