GENERAL INFO

Title: 000274616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.414741526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7635 -0.0268 0.8155 1.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3661 -84.7431 -89.4614 -0.0482 -1.3176 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -720.414756848 Eh
Zero-point correction 0.179057 Eh
Thermal correction to Energy 0.192608 Eh
Thermal correction to Enthalpy 0.193552 Eh
Thermal correction to Gibbs Free Energy 0.138593 Eh
Sum of electronic and zero-point Energies -720.235700 Eh
Sum of electronic and thermal Energies -720.222149 Eh
Sum of electronic and thermal Enthalpies -720.221205 Eh
Sum of electronic and thermal Free Energies -720.276164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9181 0.0223 -0.6370 1.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4484 -84.7434 -88.5554 -0.0065 4.4712 0.0051

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