GENERAL INFO

Title: 000290823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4O
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: -1218.31755366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 0.1502 -1.6678 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8011 -106.2900 -112.1839 10.0345 5.9033 -2.5832

JOB |

Energies

Energy Value Units
SCF Done: -1218.31755162 Eh
Zero-point correction 0.236214 Eh
Thermal correction to Energy 0.254045 Eh
Thermal correction to Enthalpy 0.254989 Eh
Thermal correction to Gibbs Free Energy 0.189406 Eh
Sum of electronic and zero-point Energies -1218.081338 Eh
Sum of electronic and thermal Energies -1218.063507 Eh
Sum of electronic and thermal Enthalpies -1218.062563 Eh
Sum of electronic and thermal Free Energies -1218.128146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3615 1.1935 1.1506 1.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2158 -106.3687 -112.0377 -3.5035 10.9115 -1.6434

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