GENERAL INFO

Title: 000185949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -493.762529997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5779 -1.8257 -0.4688 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8089 -50.1303 -67.9336 5.9963 1.1003 0.2417

JOB |

Energies

Energy Value Units
SCF Done: -493.762529648 Eh
Zero-point correction 0.148828 Eh
Thermal correction to Energy 0.157433 Eh
Thermal correction to Enthalpy 0.158377 Eh
Thermal correction to Gibbs Free Energy 0.115264 Eh
Sum of electronic and zero-point Energies -493.613702 Eh
Sum of electronic and thermal Energies -493.605097 Eh
Sum of electronic and thermal Enthalpies -493.604153 Eh
Sum of electronic and thermal Free Energies -493.647266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5661 1.8400 0.4778 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4291 -50.2687 -67.9404 -6.0815 -1.1042 0.2251

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