GENERAL INFO

Title: 000195684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -530.226649684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6102 -2.9474 0.7719 13.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9004 -68.2500 -70.8835 2.9249 4.3366 1.3317

JOB |

Energies

Energy Value Units
SCF Done: -530.226647458 Eh
Zero-point correction 0.130269 Eh
Thermal correction to Energy 0.140593 Eh
Thermal correction to Enthalpy 0.141537 Eh
Thermal correction to Gibbs Free Energy 0.094243 Eh
Sum of electronic and zero-point Energies -530.096378 Eh
Sum of electronic and thermal Energies -530.086054 Eh
Sum of electronic and thermal Enthalpies -530.085110 Eh
Sum of electronic and thermal Free Energies -530.132404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5446 -2.9591 -1.1526 13.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6527 -68.2281 -70.9492 -3.1714 3.4747 -1.3452

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