GENERAL INFO

Title: 000030915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -455.665351120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7723 2.8446 0.0016 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9999 -62.4840 -58.0720 1.4793 -0.0018 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -455.665352729 Eh
Zero-point correction 0.137523 Eh
Thermal correction to Energy 0.146511 Eh
Thermal correction to Enthalpy 0.147455 Eh
Thermal correction to Gibbs Free Energy 0.102815 Eh
Sum of electronic and zero-point Energies -455.527830 Eh
Sum of electronic and thermal Energies -455.518842 Eh
Sum of electronic and thermal Enthalpies -455.517898 Eh
Sum of electronic and thermal Free Energies -455.562538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7622 2.8544 0.0007 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9255 -62.6604 -58.0720 1.5036 -0.0014 0.0021

Report data Creative Commons License
This HTML file Creative Commons License