GENERAL INFO

Title: 000085988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 3
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: -608.303810710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1842 5.0302 0.1780 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8408 -74.9172 -73.9632 -12.6196 1.1063 2.9638

JOB |

Energies

Energy Value Units
SCF Done: -608.303747506 Eh
Zero-point correction 0.192063 Eh
Thermal correction to Energy 0.203889 Eh
Thermal correction to Enthalpy 0.204833 Eh
Thermal correction to Gibbs Free Energy 0.152991 Eh
Sum of electronic and zero-point Energies -608.111685 Eh
Sum of electronic and thermal Energies -608.099859 Eh
Sum of electronic and thermal Enthalpies -608.098915 Eh
Sum of electronic and thermal Free Energies -608.150756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 4.7985 -1.4113 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4536 -76.0644 -73.1691 13.1868 -1.7232 -1.3936

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