GENERAL INFO

Title: 000155809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -570.944626600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 -2.9880 2.2123 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0130 -92.3320 -72.6182 -16.8995 -7.0534 -5.5607

JOB |

Energies

Energy Value Units
SCF Done: -570.944651394 Eh
Zero-point correction 0.260796 Eh
Thermal correction to Energy 0.276350 Eh
Thermal correction to Enthalpy 0.277294 Eh
Thermal correction to Gibbs Free Energy 0.216239 Eh
Sum of electronic and zero-point Energies -570.683855 Eh
Sum of electronic and thermal Energies -570.668302 Eh
Sum of electronic and thermal Enthalpies -570.667357 Eh
Sum of electronic and thermal Free Energies -570.728413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3040 1.9186 3.0244 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0026 -89.4014 -72.1397 -20.7399 0.5463 -0.9913

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