GENERAL INFO

Title: 000152260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98873
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: -455.643123856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 0.5767 -0.0282 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0812 -61.4294 -61.0692 -0.9623 -1.0527 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -455.643130798 Eh
Zero-point correction 0.139296 Eh
Thermal correction to Energy 0.148342 Eh
Thermal correction to Enthalpy 0.149286 Eh
Thermal correction to Gibbs Free Energy 0.104451 Eh
Sum of electronic and zero-point Energies -455.503834 Eh
Sum of electronic and thermal Energies -455.494789 Eh
Sum of electronic and thermal Enthalpies -455.493845 Eh
Sum of electronic and thermal Free Energies -455.538680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6070 0.5900 0.0213 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1533 -61.4037 -61.1089 0.3910 -0.0024 0.0376

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