GENERAL INFO

Title: 000021984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -715.669020595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 0.0037 6.8352 6.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8621 -101.0032 -116.9701 24.5560 -0.0124 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -715.669021323 Eh
Zero-point correction 0.211023 Eh
Thermal correction to Energy 0.228666 Eh
Thermal correction to Enthalpy 0.229610 Eh
Thermal correction to Gibbs Free Energy 0.161819 Eh
Sum of electronic and zero-point Energies -715.457999 Eh
Sum of electronic and thermal Energies -715.440355 Eh
Sum of electronic and thermal Enthalpies -715.439411 Eh
Sum of electronic and thermal Free Energies -715.507202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -6.8354 -0.0043 6.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8550 -117.5528 -98.0097 -0.0020 23.0562 0.0043

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