GENERAL INFO

Title: 000058664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 5 O 2
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: -1424.84681105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9904 -6.7131 -0.3917 7.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4481 -138.6657 -135.5328 -1.4760 5.8058 4.1696

JOB |

Energies

Energy Value Units
SCF Done: -1424.84677898 Eh
Zero-point correction 0.269182 Eh
Thermal correction to Energy 0.289034 Eh
Thermal correction to Enthalpy 0.289979 Eh
Thermal correction to Gibbs Free Energy 0.218507 Eh
Sum of electronic and zero-point Energies -1424.577597 Eh
Sum of electronic and thermal Energies -1424.557745 Eh
Sum of electronic and thermal Enthalpies -1424.556800 Eh
Sum of electronic and thermal Free Energies -1424.628271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2135 7.0187 -0.0588 7.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1398 -140.2234 -135.2832 -2.1792 -5.2688 3.6511

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