GENERAL INFO

Title: 000289766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.148045452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1904 -2.1674 -1.9497 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2177 -88.7209 -91.5061 1.5183 3.0058 0.2438

JOB |

Energies

Energy Value Units
SCF Done: -795.148017382 Eh
Zero-point correction 0.167929 Eh
Thermal correction to Energy 0.180664 Eh
Thermal correction to Enthalpy 0.181608 Eh
Thermal correction to Gibbs Free Energy 0.128057 Eh
Sum of electronic and zero-point Energies -794.980088 Eh
Sum of electronic and thermal Energies -794.967354 Eh
Sum of electronic and thermal Enthalpies -794.966410 Eh
Sum of electronic and thermal Free Energies -795.019961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2127 -2.7090 0.9632 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6253 -88.8143 -91.6602 -2.0955 3.3579 1.4735

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