GENERAL INFO

Title: 000152511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 4 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: -1293.38358203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 -1.9575 0.2273 2.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0081 -114.5213 -121.0861 11.0265 10.8296 0.6039

JOB |

Energies

Energy Value Units
SCF Done: -1293.38358733 Eh
Zero-point correction 0.240282 Eh
Thermal correction to Energy 0.258509 Eh
Thermal correction to Enthalpy 0.259454 Eh
Thermal correction to Gibbs Free Energy 0.190859 Eh
Sum of electronic and zero-point Energies -1293.143305 Eh
Sum of electronic and thermal Energies -1293.125078 Eh
Sum of electronic and thermal Enthalpies -1293.124134 Eh
Sum of electronic and thermal Free Energies -1293.192728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 2.0204 -0.2132 2.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5232 -113.2270 -120.6286 -13.2169 -11.4586 1.4344

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