GENERAL INFO

Title: 000164530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 3
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: -775.314414479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1837 2.6681 -0.0026 8.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3070 -87.2561 -91.6516 12.9189 -0.0049 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -775.314405183 Eh
Zero-point correction 0.178449 Eh
Thermal correction to Energy 0.191442 Eh
Thermal correction to Enthalpy 0.192386 Eh
Thermal correction to Gibbs Free Energy 0.137414 Eh
Sum of electronic and zero-point Energies -775.135957 Eh
Sum of electronic and thermal Energies -775.122963 Eh
Sum of electronic and thermal Enthalpies -775.122019 Eh
Sum of electronic and thermal Free Energies -775.176992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1313 -2.8239 -0.0003 8.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5683 -87.5769 -91.6516 -12.7681 -0.0019 -0.0017

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