GENERAL INFO

Title: 000290220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180854
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: -455.658599163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8316 2.4085 0.0012 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6148 -45.8495 -60.7692 -10.2962 -0.0032 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -455.658592061 Eh
Zero-point correction 0.137308 Eh
Thermal correction to Energy 0.147402 Eh
Thermal correction to Enthalpy 0.148346 Eh
Thermal correction to Gibbs Free Energy 0.102096 Eh
Sum of electronic and zero-point Energies -455.521284 Eh
Sum of electronic and thermal Energies -455.511190 Eh
Sum of electronic and thermal Enthalpies -455.510246 Eh
Sum of electronic and thermal Free Energies -455.556496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4503 2.9284 -0.0012 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0017 -49.3623 -60.7693 13.3533 -0.0037 0.0021

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