GENERAL INFO

Title: 000025417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17540
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: -455.612581056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9087 1.2300 0.0345 8.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0827 -51.9007 -61.3573 -2.2743 0.4221 -0.0366

JOB |

Energies

Energy Value Units
SCF Done: -455.612566581 Eh
Zero-point correction 0.139327 Eh
Thermal correction to Energy 0.148578 Eh
Thermal correction to Enthalpy 0.149522 Eh
Thermal correction to Gibbs Free Energy 0.105061 Eh
Sum of electronic and zero-point Energies -455.473240 Eh
Sum of electronic and thermal Energies -455.463989 Eh
Sum of electronic and thermal Enthalpies -455.463045 Eh
Sum of electronic and thermal Free Energies -455.507505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9544 0.8384 0.0350 8.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0641 -51.6493 -61.3599 -1.5235 0.1167 0.0577

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