GENERAL INFO

Title: 000291623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181723
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: -720.269026408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5228 -0.2350 1.7808 4.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6275 -68.0555 -83.6720 3.6583 -5.9530 3.1704

JOB |

Energies

Energy Value Units
SCF Done: -720.269005053 Eh
Zero-point correction 0.179422 Eh
Thermal correction to Energy 0.193030 Eh
Thermal correction to Enthalpy 0.193974 Eh
Thermal correction to Gibbs Free Energy 0.139627 Eh
Sum of electronic and zero-point Energies -720.089583 Eh
Sum of electronic and thermal Energies -720.075975 Eh
Sum of electronic and thermal Enthalpies -720.075031 Eh
Sum of electronic and thermal Free Energies -720.129378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4292 -0.0270 -2.0160 4.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9758 -67.8044 -84.3660 -2.2069 6.4129 3.1816

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