GENERAL INFO

Title: 000165481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 3 O 4
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: -1078.74474373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1710 -0.8057 -3.8306 9.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9804 -133.4879 -141.9429 7.1482 11.1780 7.1046

JOB |

Energies

Energy Value Units
SCF Done: -1078.74477920 Eh
Zero-point correction 0.217592 Eh
Thermal correction to Energy 0.236129 Eh
Thermal correction to Enthalpy 0.237073 Eh
Thermal correction to Gibbs Free Energy 0.168007 Eh
Sum of electronic and zero-point Energies -1078.527187 Eh
Sum of electronic and thermal Energies -1078.508650 Eh
Sum of electronic and thermal Enthalpies -1078.507706 Eh
Sum of electronic and thermal Free Energies -1078.576772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0245 -0.7817 -4.1332 9.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7737 -140.1186 -133.0840 1.1738 -14.5545 -7.7024

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