GENERAL INFO

Title: 000269026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O3
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: -608.309299018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 4.7244 2.3210 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3810 -79.3944 -77.1080 3.7360 1.6167 -5.8605

JOB |

Energies

Energy Value Units
SCF Done: -608.309266286 Eh
Zero-point correction 0.193613 Eh
Thermal correction to Energy 0.205271 Eh
Thermal correction to Enthalpy 0.206215 Eh
Thermal correction to Gibbs Free Energy 0.155242 Eh
Sum of electronic and zero-point Energies -608.115653 Eh
Sum of electronic and thermal Energies -608.103995 Eh
Sum of electronic and thermal Enthalpies -608.103051 Eh
Sum of electronic and thermal Free Energies -608.154025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8494 2.3594 -0.0961 5.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5612 -68.0001 -72.7729 -8.3381 -1.7837 0.4700

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