GENERAL INFO

Title: 000220912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N10
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: -1010.77732491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9458 0.0002 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5297 -103.7528 -110.6323 0.0004 15.6833 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1010.77732064 Eh
Zero-point correction 0.253872 Eh
Thermal correction to Energy 0.272542 Eh
Thermal correction to Enthalpy 0.273486 Eh
Thermal correction to Gibbs Free Energy 0.206423 Eh
Sum of electronic and zero-point Energies -1010.523448 Eh
Sum of electronic and thermal Energies -1010.504779 Eh
Sum of electronic and thermal Enthalpies -1010.503834 Eh
Sum of electronic and thermal Free Energies -1010.570897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9458 0.0001 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4324 -104.3280 -120.7287 0.0006 10.1319 -0.0005

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