GENERAL INFO

Title: 000222988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132209
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: -683.564164057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6059 0.8760 0.1182 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0272 -81.2807 -79.7145 -5.4981 7.5320 4.1519

JOB |

Energies

Energy Value Units
SCF Done: -683.564213296 Eh
Zero-point correction 0.194572 Eh
Thermal correction to Energy 0.209540 Eh
Thermal correction to Enthalpy 0.210484 Eh
Thermal correction to Gibbs Free Energy 0.152105 Eh
Sum of electronic and zero-point Energies -683.369642 Eh
Sum of electronic and thermal Energies -683.354674 Eh
Sum of electronic and thermal Enthalpies -683.353730 Eh
Sum of electronic and thermal Free Energies -683.412108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 -0.6332 -0.5982 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8229 -66.8532 -75.6846 6.4542 6.2856 4.4228

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