GENERAL INFO

Title: 000079500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51300
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: -493.727481720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5299 5.2317 -0.6439 8.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1027 -58.7240 -65.1476 -10.1946 1.9248 1.6261

JOB |

Energies

Energy Value Units
SCF Done: -493.727483156 Eh
Zero-point correction 0.147687 Eh
Thermal correction to Energy 0.156126 Eh
Thermal correction to Enthalpy 0.157070 Eh
Thermal correction to Gibbs Free Energy 0.114105 Eh
Sum of electronic and zero-point Energies -493.579796 Eh
Sum of electronic and thermal Energies -493.571357 Eh
Sum of electronic and thermal Enthalpies -493.570413 Eh
Sum of electronic and thermal Free Energies -493.613378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5020 5.2675 0.6344 8.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3730 -59.3938 -65.1363 10.3567 1.8267 -1.7615

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