GENERAL INFO

Title: 000185100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 4 O 1
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: -1218.29646390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2512 0.5333 0.1955 0.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6242 -112.9403 -107.9820 7.0793 2.0272 2.2551

JOB |

Energies

Energy Value Units
SCF Done: -1218.29642279 Eh
Zero-point correction 0.237432 Eh
Thermal correction to Energy 0.254353 Eh
Thermal correction to Enthalpy 0.255297 Eh
Thermal correction to Gibbs Free Energy 0.191207 Eh
Sum of electronic and zero-point Energies -1218.058991 Eh
Sum of electronic and thermal Energies -1218.042070 Eh
Sum of electronic and thermal Enthalpies -1218.041126 Eh
Sum of electronic and thermal Free Energies -1218.105216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 0.5684 -0.0928 0.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2559 -112.6112 -108.7633 -7.5911 0.5517 -3.3387

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