GENERAL INFO

Title: 000152134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 6 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: -756.517213128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9675 -1.5134 -0.8930 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2252 -79.4886 -99.4315 -7.1869 -3.7701 -2.2301

JOB |

Energies

Energy Value Units
SCF Done: -756.517228228 Eh
Zero-point correction 0.281850 Eh
Thermal correction to Energy 0.300626 Eh
Thermal correction to Enthalpy 0.301570 Eh
Thermal correction to Gibbs Free Energy 0.234727 Eh
Sum of electronic and zero-point Energies -756.235378 Eh
Sum of electronic and thermal Energies -756.216602 Eh
Sum of electronic and thermal Enthalpies -756.215658 Eh
Sum of electronic and thermal Free Energies -756.282501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -1.5860 -0.8327 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5534 -80.6031 -98.9612 -7.6548 -4.2354 -2.2801

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