GENERAL INFO

Title: 000259579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O4
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: -683.523079970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 -3.2947 -1.8956 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9074 -74.9991 -74.0623 -3.3363 -9.1626 -8.7089

JOB |

Energies

Energy Value Units
SCF Done: -683.523141750 Eh
Zero-point correction 0.198783 Eh
Thermal correction to Energy 0.212090 Eh
Thermal correction to Enthalpy 0.213034 Eh
Thermal correction to Gibbs Free Energy 0.158115 Eh
Sum of electronic and zero-point Energies -683.324359 Eh
Sum of electronic and thermal Energies -683.311052 Eh
Sum of electronic and thermal Enthalpies -683.310108 Eh
Sum of electronic and thermal Free Energies -683.365027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 3.0872 2.4046 3.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2868 -72.6114 -74.4445 0.6610 8.0161 -7.6162

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