GENERAL INFO

Title: 000012062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -530.864791939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9959 -1.3668 0.0016 4.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8284 -49.7395 -69.5793 6.6180 0.0052 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -530.864793529 Eh
Zero-point correction 0.145209 Eh
Thermal correction to Energy 0.155685 Eh
Thermal correction to Enthalpy 0.156629 Eh
Thermal correction to Gibbs Free Energy 0.109755 Eh
Sum of electronic and zero-point Energies -530.719585 Eh
Sum of electronic and thermal Energies -530.709109 Eh
Sum of electronic and thermal Enthalpies -530.708164 Eh
Sum of electronic and thermal Free Energies -530.755038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9644 1.4559 0.0016 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5295 -50.0964 -69.5793 6.6962 -0.0053 0.0014

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