GENERAL INFO

Title: 000138752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71836
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: -606.460308352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8810 -95.8783 -81.6438 0.0010 0.0013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -606.460308352 Eh
Zero-point correction 0.204618 Eh
Thermal correction to Energy 0.218053 Eh
Thermal correction to Enthalpy 0.218997 Eh
Thermal correction to Gibbs Free Energy 0.164902 Eh
Sum of electronic and zero-point Energies -606.255690 Eh
Sum of electronic and thermal Energies -606.242256 Eh
Sum of electronic and thermal Enthalpies -606.241312 Eh
Sum of electronic and thermal Free Energies -606.295407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8810 -95.8783 -81.6439 0.0000 0.0013 0.0001

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