GENERAL INFO

Title: 000021311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14412
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: -606.709034249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1270 3.1072 0.1003 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1477 -69.6749 -77.7770 1.8013 0.0413 -0.2814

JOB |

Energies

Energy Value Units
SCF Done: -606.709022234 Eh
Zero-point correction 0.221392 Eh
Thermal correction to Energy 0.234113 Eh
Thermal correction to Enthalpy 0.235057 Eh
Thermal correction to Gibbs Free Energy 0.181714 Eh
Sum of electronic and zero-point Energies -606.487630 Eh
Sum of electronic and thermal Energies -606.474909 Eh
Sum of electronic and thermal Enthalpies -606.473965 Eh
Sum of electronic and thermal Free Energies -606.527308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0153 -3.2159 0.0966 4.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1505 -70.5177 -77.7751 2.3241 -0.0118 0.2934

Report data Creative Commons License
This HTML file Creative Commons License