GENERAL INFO

Title: 000116914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.532147785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4003 1.6113 0.1832 7.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7645 -67.7915 -71.5561 2.7085 13.2123 -7.5548

JOB |

Energies

Energy Value Units
SCF Done: -646.532141042 Eh
Zero-point correction 0.196012 Eh
Thermal correction to Energy 0.209099 Eh
Thermal correction to Enthalpy 0.210043 Eh
Thermal correction to Gibbs Free Energy 0.154416 Eh
Sum of electronic and zero-point Energies -646.336129 Eh
Sum of electronic and thermal Energies -646.323042 Eh
Sum of electronic and thermal Enthalpies -646.322098 Eh
Sum of electronic and thermal Free Energies -646.377725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8416 -2.7183 0.6123 6.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4043 -67.2282 -74.7095 -6.8714 -8.6784 -6.5531

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