GENERAL INFO

Title: 000297625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189014
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: -455.622483177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 2.5665 0.0000 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7005 -51.4313 -61.0688 2.8110 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -455.622478709 Eh
Zero-point correction 0.140791 Eh
Thermal correction to Energy 0.149213 Eh
Thermal correction to Enthalpy 0.150157 Eh
Thermal correction to Gibbs Free Energy 0.107308 Eh
Sum of electronic and zero-point Energies -455.481687 Eh
Sum of electronic and thermal Energies -455.473266 Eh
Sum of electronic and thermal Enthalpies -455.472322 Eh
Sum of electronic and thermal Free Energies -455.515170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 2.5629 0.0000 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5714 -51.7319 -61.0687 3.0423 0.0000 -0.0003

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