GENERAL INFO

Title: 000198308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 2 O 4 P 1 S 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: -2190.61384803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9039 1.4780 -0.6616 1.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8948 -143.6260 -166.0621 15.9316 8.6887 4.8376

JOB |

Energies

Energy Value Units
SCF Done: -2190.61397694 Eh
Zero-point correction 0.309599 Eh
Thermal correction to Energy 0.336010 Eh
Thermal correction to Enthalpy 0.336954 Eh
Thermal correction to Gibbs Free Energy 0.248499 Eh
Sum of electronic and zero-point Energies -2190.304378 Eh
Sum of electronic and thermal Energies -2190.277967 Eh
Sum of electronic and thermal Enthalpies -2190.277023 Eh
Sum of electronic and thermal Free Energies -2190.365478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8419 -0.8854 1.3960 1.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7552 -145.3525 -163.8371 -18.2624 -0.1955 -7.0382

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