GENERAL INFO

Title: 000202264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121318
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: -622.899375374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8472 2.6384 -0.0607 7.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7374 -70.8752 -75.8744 2.4242 -0.0484 -0.1807

JOB |

Energies

Energy Value Units
SCF Done: -622.899373590 Eh
Zero-point correction 0.144231 Eh
Thermal correction to Energy 0.154796 Eh
Thermal correction to Enthalpy 0.155740 Eh
Thermal correction to Gibbs Free Energy 0.107387 Eh
Sum of electronic and zero-point Energies -622.755142 Eh
Sum of electronic and thermal Energies -622.744577 Eh
Sum of electronic and thermal Enthalpies -622.743633 Eh
Sum of electronic and thermal Free Energies -622.791987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8562 -2.6156 -0.0013 7.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6371 -71.0931 -75.8807 -2.6737 -0.0089 0.0005

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