GENERAL INFO

Title: 000241548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146414
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: -758.358210534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8063 -1.4634 -1.3658 7.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0635 -95.7507 -84.2388 10.6256 5.4284 1.8100

JOB |

Energies

Energy Value Units
SCF Done: -758.358233150 Eh
Zero-point correction 0.186465 Eh
Thermal correction to Energy 0.200561 Eh
Thermal correction to Enthalpy 0.201505 Eh
Thermal correction to Gibbs Free Energy 0.143206 Eh
Sum of electronic and zero-point Energies -758.171768 Eh
Sum of electronic and thermal Energies -758.157672 Eh
Sum of electronic and thermal Enthalpies -758.156728 Eh
Sum of electronic and thermal Free Energies -758.215027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8568 -1.2277 1.3457 7.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9747 -96.3688 -84.4701 -9.7577 5.8113 -0.3806

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