GENERAL INFO

Title: 000117745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -493.879238791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0877 0.0851 -0.2907 9.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1270 -55.3972 -58.5449 3.0932 0.8513 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -493.879238768 Eh
Zero-point correction 0.161145 Eh
Thermal correction to Energy 0.170449 Eh
Thermal correction to Enthalpy 0.171393 Eh
Thermal correction to Gibbs Free Energy 0.125931 Eh
Sum of electronic and zero-point Energies -493.718093 Eh
Sum of electronic and thermal Energies -493.708789 Eh
Sum of electronic and thermal Enthalpies -493.707845 Eh
Sum of electronic and thermal Free Energies -493.753308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9685 1.4985 0.0042 9.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9172 -55.0102 -58.5114 0.1465 -0.0078 0.0054

Report data Creative Commons License
This HTML file Creative Commons License