GENERAL INFO

Title: 000021053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 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: -720.197582694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 0.0767 -1.8984 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7870 -96.3154 -89.6058 -1.7228 9.0869 -0.7045

JOB |

Energies

Energy Value Units
SCF Done: -720.197578183 Eh
Zero-point correction 0.167232 Eh
Thermal correction to Energy 0.179948 Eh
Thermal correction to Enthalpy 0.180892 Eh
Thermal correction to Gibbs Free Energy 0.125907 Eh
Sum of electronic and zero-point Energies -720.030346 Eh
Sum of electronic and thermal Energies -720.017630 Eh
Sum of electronic and thermal Enthalpies -720.016686 Eh
Sum of electronic and thermal Free Energies -720.071671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 -0.0067 -1.8978 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6635 -96.3959 -89.7294 -0.1183 8.5542 -0.0763

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