GENERAL INFO

Title: 000024260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -720.672208226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3014 3.9659 0.1984 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7805 -85.1249 -108.7836 -4.5377 -0.0621 0.9304

JOB |

Energies

Energy Value Units
SCF Done: -720.672207985 Eh
Zero-point correction 0.227876 Eh
Thermal correction to Energy 0.242172 Eh
Thermal correction to Enthalpy 0.243116 Eh
Thermal correction to Gibbs Free Energy 0.186688 Eh
Sum of electronic and zero-point Energies -720.444332 Eh
Sum of electronic and thermal Energies -720.430036 Eh
Sum of electronic and thermal Enthalpies -720.429092 Eh
Sum of electronic and thermal Free Energies -720.485520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 -3.9789 -0.0148 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7503 -85.4769 -108.8186 4.3704 -0.0012 -0.0236

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