GENERAL INFO

Title: 000249747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N8
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: -791.837248163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 2.7921 1.7991 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0493 -84.9709 -106.7174 2.7035 7.0412 1.0232

JOB |

Energies

Energy Value Units
SCF Done: -791.837266172 Eh
Zero-point correction 0.306058 Eh
Thermal correction to Energy 0.327434 Eh
Thermal correction to Enthalpy 0.328378 Eh
Thermal correction to Gibbs Free Energy 0.254881 Eh
Sum of electronic and zero-point Energies -791.531209 Eh
Sum of electronic and thermal Energies -791.509832 Eh
Sum of electronic and thermal Enthalpies -791.508888 Eh
Sum of electronic and thermal Free Energies -791.582386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 -2.7342 1.9473 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7455 -85.2001 -105.4920 0.6296 -6.8261 -2.7802

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