GENERAL INFO

Title: 000070301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47204
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: -494.918211044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 -2.1674 -0.7374 2.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5629 -65.7105 -62.4508 -1.3237 -4.0961 4.3348

JOB |

Energies

Energy Value Units
SCF Done: -494.918227871 Eh
Zero-point correction 0.169292 Eh
Thermal correction to Energy 0.179860 Eh
Thermal correction to Enthalpy 0.180804 Eh
Thermal correction to Gibbs Free Energy 0.131512 Eh
Sum of electronic and zero-point Energies -494.748935 Eh
Sum of electronic and thermal Energies -494.738368 Eh
Sum of electronic and thermal Enthalpies -494.737424 Eh
Sum of electronic and thermal Free Energies -494.786715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3957 -2.2739 0.0728 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3774 -63.1894 -65.4697 2.3776 -3.1509 -4.3984

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