GENERAL INFO

Title: 000095027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1385.64949112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5940 -2.9656 -0.0144 3.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6563 -121.2639 -131.5012 11.8771 0.1829 0.0256

JOB |

Energies

Energy Value Units
SCF Done: -1385.64950918 Eh
Zero-point correction 0.243010 Eh
Thermal correction to Energy 0.261858 Eh
Thermal correction to Enthalpy 0.262802 Eh
Thermal correction to Gibbs Free Energy 0.194679 Eh
Sum of electronic and zero-point Energies -1385.406499 Eh
Sum of electronic and thermal Energies -1385.387651 Eh
Sum of electronic and thermal Enthalpies -1385.386707 Eh
Sum of electronic and thermal Free Energies -1385.454830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4633 -3.0752 -0.0017 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1600 -119.7901 -131.5004 9.5017 -0.0146 -0.0030

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