GENERAL INFO

Title: 000122997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 2 O 1
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: -454.772273787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6123 -1.4669 0.8050 1.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4446 -45.6686 -55.5821 2.8725 -0.7536 -4.4812

JOB |

Energies

Energy Value Units
SCF Done: -454.772286979 Eh
Zero-point correction 0.128061 Eh
Thermal correction to Energy 0.136989 Eh
Thermal correction to Enthalpy 0.137933 Eh
Thermal correction to Gibbs Free Energy 0.093958 Eh
Sum of electronic and zero-point Energies -454.644226 Eh
Sum of electronic and thermal Energies -454.635298 Eh
Sum of electronic and thermal Enthalpies -454.634354 Eh
Sum of electronic and thermal Free Energies -454.678329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0889 1.7368 0.0037 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7665 -43.3946 -57.3206 -4.5101 -0.0116 -0.0010

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