GENERAL INFO

Title: 000239208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144898
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: -455.680337436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9416 -4.9430 0.0034 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7641 -50.9324 -60.9623 -11.0631 0.0177 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -455.680339529 Eh
Zero-point correction 0.139630 Eh
Thermal correction to Energy 0.147913 Eh
Thermal correction to Enthalpy 0.148857 Eh
Thermal correction to Gibbs Free Energy 0.106485 Eh
Sum of electronic and zero-point Energies -455.540710 Eh
Sum of electronic and thermal Energies -455.532427 Eh
Sum of electronic and thermal Enthalpies -455.531482 Eh
Sum of electronic and thermal Free Energies -455.573855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8999 4.9760 -0.0025 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3065 -51.8101 -60.9623 11.2422 -0.0158 -0.0010

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