GENERAL INFO

Title: 000129710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1540.16539217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 -1.3318 4.5207 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7377 -159.2464 -156.3054 -38.7263 -3.8807 1.2366

JOB |

Energies

Energy Value Units
SCF Done: -1540.16537299 Eh
Zero-point correction 0.307551 Eh
Thermal correction to Energy 0.329168 Eh
Thermal correction to Enthalpy 0.330112 Eh
Thermal correction to Gibbs Free Energy 0.256236 Eh
Sum of electronic and zero-point Energies -1539.857822 Eh
Sum of electronic and thermal Energies -1539.836205 Eh
Sum of electronic and thermal Enthalpies -1539.835261 Eh
Sum of electronic and thermal Free Energies -1539.909137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -1.5125 4.4666 4.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3436 -157.2679 -156.3890 -39.4284 -4.7174 1.9433

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