GENERAL INFO

Title: 000148558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 6 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: -832.895839857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9568 1.6907 -0.2588 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5762 -93.4728 -109.6956 -0.7417 -0.1889 -10.7581

JOB |

Energies

Energy Value Units
SCF Done: -832.895818315 Eh
Zero-point correction 0.310366 Eh
Thermal correction to Energy 0.330873 Eh
Thermal correction to Enthalpy 0.331817 Eh
Thermal correction to Gibbs Free Energy 0.258701 Eh
Sum of electronic and zero-point Energies -832.585452 Eh
Sum of electronic and thermal Energies -832.564945 Eh
Sum of electronic and thermal Enthalpies -832.564001 Eh
Sum of electronic and thermal Free Energies -832.637118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0095 1.5441 0.1145 5.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2280 -96.7715 -105.9724 1.5084 -2.2309 12.7774

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