GENERAL INFO

Title: 000183462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1331.77161092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3348 -1.9316 -1.3665 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2060 -124.6224 -119.6899 -5.6869 -7.2977 -3.2493

JOB |

Energies

Energy Value Units
SCF Done: -1331.77160373 Eh
Zero-point correction 0.262671 Eh
Thermal correction to Energy 0.281798 Eh
Thermal correction to Enthalpy 0.282742 Eh
Thermal correction to Gibbs Free Energy 0.214909 Eh
Sum of electronic and zero-point Energies -1331.508933 Eh
Sum of electronic and thermal Energies -1331.489806 Eh
Sum of electronic and thermal Enthalpies -1331.488862 Eh
Sum of electronic and thermal Free Energies -1331.556695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 1.8307 1.5029 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6603 -125.3016 -119.5889 4.9313 7.1283 -3.8745

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