GENERAL INFO

Title: 000265616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N10
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: -819.299731533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0000 2.4631 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7296 -71.0347 -97.8312 0.0167 0.0059 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -819.299731535 Eh
Zero-point correction 0.202815 Eh
Thermal correction to Energy 0.217066 Eh
Thermal correction to Enthalpy 0.218010 Eh
Thermal correction to Gibbs Free Energy 0.161370 Eh
Sum of electronic and zero-point Energies -819.096917 Eh
Sum of electronic and thermal Energies -819.082665 Eh
Sum of electronic and thermal Enthalpies -819.081721 Eh
Sum of electronic and thermal Free Energies -819.138361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.4631 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7296 -71.0346 -97.9780 -0.0172 0.0001 -0.0002

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