GENERAL INFO

Title: 000256535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4
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: -1180.00249500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7639 3.6835 -1.2509 6.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6589 -100.4363 -109.9822 5.1523 -0.6197 -2.5584

JOB |

Energies

Energy Value Units
SCF Done: -1180.00250925 Eh
Zero-point correction 0.218019 Eh
Thermal correction to Energy 0.232572 Eh
Thermal correction to Enthalpy 0.233516 Eh
Thermal correction to Gibbs Free Energy 0.173408 Eh
Sum of electronic and zero-point Energies -1179.784491 Eh
Sum of electronic and thermal Energies -1179.769937 Eh
Sum of electronic and thermal Enthalpies -1179.768993 Eh
Sum of electronic and thermal Free Energies -1179.829101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3654 2.8568 0.9395 6.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6631 -98.8235 -110.1852 0.6922 0.8034 2.1250

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