GENERAL INFO

Title: 000094978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61358
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: -622.900293649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7478 2.6205 0.0014 6.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1733 -69.4062 -75.7048 17.4268 0.0015 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -622.900307573 Eh
Zero-point correction 0.144675 Eh
Thermal correction to Energy 0.155166 Eh
Thermal correction to Enthalpy 0.156110 Eh
Thermal correction to Gibbs Free Energy 0.107890 Eh
Sum of electronic and zero-point Energies -622.755632 Eh
Sum of electronic and thermal Energies -622.745141 Eh
Sum of electronic and thermal Enthalpies -622.744197 Eh
Sum of electronic and thermal Free Energies -622.792417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8562 2.3685 0.0014 6.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3813 -71.2866 -75.7045 17.7233 0.0008 0.0036

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