GENERAL INFO

Title: 000006145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3847
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: -455.715079059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1681 4.4208 0.0002 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5999 -51.8603 -64.0972 11.5167 0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -455.715062266 Eh
Zero-point correction 0.141758 Eh
Thermal correction to Energy 0.150702 Eh
Thermal correction to Enthalpy 0.151646 Eh
Thermal correction to Gibbs Free Energy 0.107463 Eh
Sum of electronic and zero-point Energies -455.573304 Eh
Sum of electronic and thermal Energies -455.564360 Eh
Sum of electronic and thermal Enthalpies -455.563416 Eh
Sum of electronic and thermal Free Energies -455.607600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3142 -4.3795 0.0002 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1515 -52.7806 -64.0969 10.7131 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License