GENERAL INFO

Title: 000123474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -494.911007816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 1.1459 -2.8919 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0701 -56.2215 -71.6800 5.7869 -12.9342 -0.4113

JOB |

Energies

Energy Value Units
SCF Done: -494.910994460 Eh
Zero-point correction 0.167436 Eh
Thermal correction to Energy 0.178396 Eh
Thermal correction to Enthalpy 0.179340 Eh
Thermal correction to Gibbs Free Energy 0.128695 Eh
Sum of electronic and zero-point Energies -494.743559 Eh
Sum of electronic and thermal Energies -494.732599 Eh
Sum of electronic and thermal Enthalpies -494.731655 Eh
Sum of electronic and thermal Free Energies -494.782300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2395 -0.7597 -3.0227 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4343 -56.6947 -71.8864 4.1103 13.2917 2.1311

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