GENERAL INFO

Title: 000154743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 5 O 4
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: -1652.21604314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3216 -1.8680 -2.2505 15.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7857 -158.8708 -166.2806 5.2342 -3.5460 -12.0015

JOB |

Energies

Energy Value Units
SCF Done: -1652.21606488 Eh
Zero-point correction 0.306666 Eh
Thermal correction to Energy 0.331533 Eh
Thermal correction to Enthalpy 0.332477 Eh
Thermal correction to Gibbs Free Energy 0.248917 Eh
Sum of electronic and zero-point Energies -1651.909399 Eh
Sum of electronic and thermal Energies -1651.884532 Eh
Sum of electronic and thermal Enthalpies -1651.883588 Eh
Sum of electronic and thermal Free Energies -1651.967148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3509 -2.5347 1.1090 15.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6356 -172.7056 -152.4145 -3.8191 -6.6356 7.9490

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