GENERAL INFO

Title: 000047750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 6
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: -681.371924066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 0.0004 -0.0069 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5088 -76.5966 -92.8285 -0.0002 -0.0171 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -681.371924539 Eh
Zero-point correction 0.276399 Eh
Thermal correction to Energy 0.292531 Eh
Thermal correction to Enthalpy 0.293476 Eh
Thermal correction to Gibbs Free Energy 0.231504 Eh
Sum of electronic and zero-point Energies -681.095526 Eh
Sum of electronic and thermal Energies -681.079393 Eh
Sum of electronic and thermal Enthalpies -681.078449 Eh
Sum of electronic and thermal Free Energies -681.140420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.0004 0.0069 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5089 -76.5966 -92.8286 0.0004 -0.0130 0.0275

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