GENERAL INFO

Title: 000011783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6941
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: -530.757560824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6341 -0.9640 0.2119 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5662 -54.9762 -68.2486 -3.7823 0.5346 1.7383

JOB |

Energies

Energy Value Units
SCF Done: -530.757489454 Eh
Zero-point correction 0.143804 Eh
Thermal correction to Energy 0.153981 Eh
Thermal correction to Enthalpy 0.154925 Eh
Thermal correction to Gibbs Free Energy 0.108264 Eh
Sum of electronic and zero-point Energies -530.613685 Eh
Sum of electronic and thermal Energies -530.603508 Eh
Sum of electronic and thermal Enthalpies -530.602564 Eh
Sum of electronic and thermal Free Energies -530.649226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6911 -0.4565 0.0510 6.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7996 -55.9072 -68.0232 4.0043 -0.0041 -2.6053

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