GENERAL INFO

Title: 000025282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.012358145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5516 -0.4917 0.2596 9.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6878 -64.4831 -72.6798 -1.0167 -0.1762 0.2776

JOB |

Energies

Energy Value Units
SCF Done: -570.012358477 Eh
Zero-point correction 0.171819 Eh
Thermal correction to Energy 0.183399 Eh
Thermal correction to Enthalpy 0.184343 Eh
Thermal correction to Gibbs Free Energy 0.134444 Eh
Sum of electronic and zero-point Energies -569.840539 Eh
Sum of electronic and thermal Energies -569.828960 Eh
Sum of electronic and thermal Enthalpies -569.828016 Eh
Sum of electronic and thermal Free Energies -569.877915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5535 0.5213 -0.0046 9.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9951 -64.4978 -72.6998 1.2471 0.0307 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License