GENERAL INFO

Title: 000021313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -606.702556430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3574 0.8509 -0.3203 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4497 -72.5729 -78.0681 -4.0606 -0.3884 0.8524

JOB |

Energies

Energy Value Units
SCF Done: -606.702540790 Eh
Zero-point correction 0.222191 Eh
Thermal correction to Energy 0.236432 Eh
Thermal correction to Enthalpy 0.237376 Eh
Thermal correction to Gibbs Free Energy 0.179553 Eh
Sum of electronic and zero-point Energies -606.480350 Eh
Sum of electronic and thermal Energies -606.466109 Eh
Sum of electronic and thermal Enthalpies -606.465165 Eh
Sum of electronic and thermal Free Energies -606.522988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3542 -0.8124 0.4408 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2283 -72.5288 -78.1467 4.3092 0.1991 0.7618

Report data Creative Commons License
This HTML file Creative Commons License