GENERAL INFO

Title: 000234582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4
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: -759.674395229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0573 1.5478 -2.0454 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2163 -89.0066 -88.6227 -6.7288 6.8738 1.2802

JOB |

Energies

Energy Value Units
SCF Done: -759.674430269 Eh
Zero-point correction 0.209922 Eh
Thermal correction to Energy 0.224880 Eh
Thermal correction to Enthalpy 0.225824 Eh
Thermal correction to Gibbs Free Energy 0.165536 Eh
Sum of electronic and zero-point Energies -759.464509 Eh
Sum of electronic and thermal Energies -759.449550 Eh
Sum of electronic and thermal Enthalpies -759.448606 Eh
Sum of electronic and thermal Free Energies -759.508894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0913 -2.5486 0.1023 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7977 -88.7902 -87.5748 9.7662 0.9528 -0.7716

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