GENERAL INFO

Title: 000143201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -417.571570749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0029 -3.3889 0.1487 6.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5614 -52.8924 -56.8717 8.4111 -0.8384 -0.0814

JOB |

Energies

Energy Value Units
SCF Done: -417.571550949 Eh
Zero-point correction 0.134742 Eh
Thermal correction to Energy 0.143036 Eh
Thermal correction to Enthalpy 0.143980 Eh
Thermal correction to Gibbs Free Energy 0.101955 Eh
Sum of electronic and zero-point Energies -417.436809 Eh
Sum of electronic and thermal Energies -417.428515 Eh
Sum of electronic and thermal Enthalpies -417.427571 Eh
Sum of electronic and thermal Free Energies -417.469596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8598 3.5945 0.0069 6.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7698 -53.3334 -56.8735 8.2799 -0.0127 0.0089

Report data Creative Commons License
This HTML file Creative Commons License