GENERAL INFO

Title: 000232486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.619594068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5566 -2.9870 0.0000 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8191 -58.5800 -61.0956 9.4438 -0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -455.619591996 Eh
Zero-point correction 0.138313 Eh
Thermal correction to Energy 0.147788 Eh
Thermal correction to Enthalpy 0.148732 Eh
Thermal correction to Gibbs Free Energy 0.103241 Eh
Sum of electronic and zero-point Energies -455.481279 Eh
Sum of electronic and thermal Energies -455.471804 Eh
Sum of electronic and thermal Enthalpies -455.470860 Eh
Sum of electronic and thermal Free Energies -455.516351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4613 3.0033 0.0000 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3208 -59.5317 -61.0956 9.4761 0.0017 0.0000

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