GENERAL INFO

Title: 000069126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42665
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: -530.869312410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -0.1792 0.0730 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8905 -48.7303 -69.4726 -0.5111 -0.3713 0.3089

JOB |

Energies

Energy Value Units
SCF Done: -530.869309507 Eh
Zero-point correction 0.145243 Eh
Thermal correction to Energy 0.155470 Eh
Thermal correction to Enthalpy 0.156414 Eh
Thermal correction to Gibbs Free Energy 0.110313 Eh
Sum of electronic and zero-point Energies -530.724066 Eh
Sum of electronic and thermal Energies -530.713839 Eh
Sum of electronic and thermal Enthalpies -530.712895 Eh
Sum of electronic and thermal Free Energies -530.758997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7316 0.2941 0.0090 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6264 -48.7607 -69.4852 0.6381 -0.0148 -0.0154

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