GENERAL INFO

Title: 000266759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O4
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: -1389.63795501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0667 -1.2023 0.4536 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8026 -131.3560 -119.3803 -0.9316 -10.5534 -3.3092

JOB |

Energies

Energy Value Units
SCF Done: -1389.63797119 Eh
Zero-point correction 0.252807 Eh
Thermal correction to Energy 0.273482 Eh
Thermal correction to Enthalpy 0.274426 Eh
Thermal correction to Gibbs Free Energy 0.200486 Eh
Sum of electronic and zero-point Energies -1389.385164 Eh
Sum of electronic and thermal Energies -1389.364489 Eh
Sum of electronic and thermal Enthalpies -1389.363545 Eh
Sum of electronic and thermal Free Energies -1389.437485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0172 0.2030 1.3082 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1396 -124.9040 -124.8537 -8.2794 4.0226 -7.4069

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