GENERAL INFO

Title: 000071816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 5 O 1
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: -1734.11267955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0833 -2.9241 -0.7631 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2464 -121.2069 -132.6348 -1.7386 -2.9711 -1.3736

JOB |

Energies

Energy Value Units
SCF Done: -1734.11269169 Eh
Zero-point correction 0.264418 Eh
Thermal correction to Energy 0.284802 Eh
Thermal correction to Enthalpy 0.285746 Eh
Thermal correction to Gibbs Free Energy 0.212196 Eh
Sum of electronic and zero-point Energies -1733.848274 Eh
Sum of electronic and thermal Energies -1733.827890 Eh
Sum of electronic and thermal Enthalpies -1733.826946 Eh
Sum of electronic and thermal Free Energies -1733.900495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -2.9308 -0.7367 3.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5392 -120.8397 -132.2516 -0.4662 -2.0512 -1.1578

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