GENERAL INFO

Title: 000096995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 4 O 3
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: -1369.75694289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1339 0.0235 -3.0294 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7318 -128.1087 -125.9727 -9.6490 19.4649 2.2441

JOB |

Energies

Energy Value Units
SCF Done: -1369.75694712 Eh
Zero-point correction 0.266071 Eh
Thermal correction to Energy 0.286783 Eh
Thermal correction to Enthalpy 0.287727 Eh
Thermal correction to Gibbs Free Energy 0.212717 Eh
Sum of electronic and zero-point Energies -1369.490876 Eh
Sum of electronic and thermal Energies -1369.470164 Eh
Sum of electronic and thermal Enthalpies -1369.469220 Eh
Sum of electronic and thermal Free Energies -1369.544230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 -1.4253 2.6449 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7595 -127.5663 -126.0471 16.7513 -15.2421 0.6922

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