GENERAL INFO

Title: 000080426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -455.700131719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1599 -4.2257 0.0038 5.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6979 -46.4881 -64.0818 -6.4949 -0.0153 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -455.700131912 Eh
Zero-point correction 0.141289 Eh
Thermal correction to Energy 0.150316 Eh
Thermal correction to Enthalpy 0.151260 Eh
Thermal correction to Gibbs Free Energy 0.107378 Eh
Sum of electronic and zero-point Energies -455.558842 Eh
Sum of electronic and thermal Energies -455.549816 Eh
Sum of electronic and thermal Enthalpies -455.548872 Eh
Sum of electronic and thermal Free Energies -455.592754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1507 -4.2347 0.0038 5.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6474 -46.8322 -64.0818 -6.6562 -0.0152 -0.0065

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