GENERAL INFO

Title: 000222231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.218850692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 2.1168 -0.0005 2.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5498 -79.1419 -70.4246 -20.7051 0.0045 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -607.218829069 Eh
Zero-point correction 0.170990 Eh
Thermal correction to Energy 0.183373 Eh
Thermal correction to Enthalpy 0.184317 Eh
Thermal correction to Gibbs Free Energy 0.131753 Eh
Sum of electronic and zero-point Energies -607.047839 Eh
Sum of electronic and thermal Energies -607.035456 Eh
Sum of electronic and thermal Enthalpies -607.034512 Eh
Sum of electronic and thermal Free Energies -607.087076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3334 2.1855 0.0005 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7836 -81.1622 -70.4245 19.8833 0.0044 0.0014

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