GENERAL INFO

Title: 000225712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.506390912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7556 -2.5241 1.7171 4.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1292 -93.4543 -82.4024 -1.5003 2.0782 -7.3588

JOB |

Energies

Energy Value Units
SCF Done: -758.506415684 Eh
Zero-point correction 0.190369 Eh
Thermal correction to Energy 0.203107 Eh
Thermal correction to Enthalpy 0.204051 Eh
Thermal correction to Gibbs Free Energy 0.150397 Eh
Sum of electronic and zero-point Energies -758.316047 Eh
Sum of electronic and thermal Energies -758.303309 Eh
Sum of electronic and thermal Enthalpies -758.302364 Eh
Sum of electronic and thermal Free Energies -758.356019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8482 -2.4695 1.5872 4.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0649 -93.0524 -82.7551 -1.7360 1.7278 -7.7554

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