GENERAL INFO

Title: 000223664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O4
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: -793.987886031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 -1.1313 0.7809 1.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7708 -98.5543 -95.8007 17.4374 -12.0400 6.2520

JOB |

Energies

Energy Value Units
SCF Done: -793.987889289 Eh
Zero-point correction 0.145019 Eh
Thermal correction to Energy 0.158912 Eh
Thermal correction to Enthalpy 0.159857 Eh
Thermal correction to Gibbs Free Energy 0.102486 Eh
Sum of electronic and zero-point Energies -793.842870 Eh
Sum of electronic and thermal Energies -793.828977 Eh
Sum of electronic and thermal Enthalpies -793.828033 Eh
Sum of electronic and thermal Free Energies -793.885403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5394 1.2317 -0.0204 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9350 -99.2880 -90.8819 21.1492 -0.0055 -0.0533

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