GENERAL INFO

Title: 000215304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl3N5O2
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: -2380.41172622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1494 -2.0259 -0.1585 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8910 -189.3375 -167.1355 15.1483 1.0651 3.5040

JOB |

Energies

Energy Value Units
SCF Done: -2380.41174638 Eh
Zero-point correction 0.233614 Eh
Thermal correction to Energy 0.255654 Eh
Thermal correction to Enthalpy 0.256598 Eh
Thermal correction to Gibbs Free Energy 0.178919 Eh
Sum of electronic and zero-point Energies -2380.178132 Eh
Sum of electronic and thermal Energies -2380.156093 Eh
Sum of electronic and thermal Enthalpies -2380.155148 Eh
Sum of electronic and thermal Free Energies -2380.232828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 1.9145 -0.1090 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4518 -178.3533 -167.3485 21.9409 0.4050 -3.8225

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