GENERAL INFO

Title: 000032379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -494.927121457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0503 -4.5237 -2.9244 5.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9341 -62.8925 -65.1740 -6.3803 -5.2717 -3.8455

JOB |

Energies

Energy Value Units
SCF Done: -494.927126973 Eh
Zero-point correction 0.168530 Eh
Thermal correction to Energy 0.178531 Eh
Thermal correction to Enthalpy 0.179475 Eh
Thermal correction to Gibbs Free Energy 0.132548 Eh
Sum of electronic and zero-point Energies -494.758597 Eh
Sum of electronic and thermal Energies -494.748596 Eh
Sum of electronic and thermal Enthalpies -494.747652 Eh
Sum of electronic and thermal Free Energies -494.794579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4697 4.7086 -2.5750 5.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3518 -62.0650 -64.5854 -6.6539 4.8486 3.4465

Report data Creative Commons License
This HTML file Creative Commons License