GENERAL INFO

Title: 000113408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4
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: -606.477430704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0463 0.0232 -0.0135 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2325 -77.3639 -86.2701 0.1188 -0.2979 -0.6439

JOB |

Energies

Energy Value Units
SCF Done: -606.477424762 Eh
Zero-point correction 0.209339 Eh
Thermal correction to Energy 0.222045 Eh
Thermal correction to Enthalpy 0.222989 Eh
Thermal correction to Gibbs Free Energy 0.170626 Eh
Sum of electronic and zero-point Energies -606.268086 Eh
Sum of electronic and thermal Energies -606.255380 Eh
Sum of electronic and thermal Enthalpies -606.254436 Eh
Sum of electronic and thermal Free Energies -606.306799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0464 0.0003 -0.0015 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5727 -77.4121 -86.2246 0.0016 -0.0018 -0.9100

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