GENERAL INFO

Title: 000196298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -945.408604989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 -0.0465 -0.0129 0.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0137 -119.2244 -113.1023 -1.1250 -35.8842 -0.6441

JOB |

Energies

Energy Value Units
SCF Done: -945.408607016 Eh
Zero-point correction 0.285960 Eh
Thermal correction to Energy 0.305416 Eh
Thermal correction to Enthalpy 0.306360 Eh
Thermal correction to Gibbs Free Energy 0.235611 Eh
Sum of electronic and zero-point Energies -945.122647 Eh
Sum of electronic and thermal Energies -945.103191 Eh
Sum of electronic and thermal Enthalpies -945.102247 Eh
Sum of electronic and thermal Free Energies -945.172996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0378 0.0117 -0.0475 0.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1926 -115.9610 -119.1913 36.4531 -0.6121 0.0204

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