GENERAL INFO

Title: 000278847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4
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: -720.627988366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4356 0.1603 0.0010 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6468 -108.7257 -99.9156 -1.7481 -0.1379 -0.2303

JOB |

Energies

Energy Value Units
SCF Done: -720.627979301 Eh
Zero-point correction 0.223177 Eh
Thermal correction to Energy 0.237595 Eh
Thermal correction to Enthalpy 0.238539 Eh
Thermal correction to Gibbs Free Energy 0.182154 Eh
Sum of electronic and zero-point Energies -720.404803 Eh
Sum of electronic and thermal Energies -720.390385 Eh
Sum of electronic and thermal Enthalpies -720.389441 Eh
Sum of electronic and thermal Free Energies -720.445825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4372 -0.1560 0.0022 0.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6433 -108.7004 -99.9095 2.2438 0.0018 -0.0046

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