GENERAL INFO

Title: 000215308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N5O3
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: -2035.41574296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5042 1.2564 -0.7264 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0140 -177.0721 -166.7120 -7.3651 4.4178 1.1773

JOB |

Energies

Energy Value Units
SCF Done: -2035.41576165 Eh
Zero-point correction 0.274696 Eh
Thermal correction to Energy 0.298178 Eh
Thermal correction to Enthalpy 0.299122 Eh
Thermal correction to Gibbs Free Energy 0.218695 Eh
Sum of electronic and zero-point Energies -2035.141066 Eh
Sum of electronic and thermal Energies -2035.117584 Eh
Sum of electronic and thermal Enthalpies -2035.116640 Eh
Sum of electronic and thermal Free Energies -2035.197067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6190 -0.9608 0.7707 2.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4899 -178.0284 -166.9469 4.0200 -4.6618 2.1450

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