GENERAL INFO

Title: 000091636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 5 O 6 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: -2541.24761059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3262 0.1113 -0.3287 10.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0125 -190.2550 -187.2564 -16.4548 10.3284 0.4736

JOB |

Energies

Energy Value Units
SCF Done: -2541.24760244 Eh
Zero-point correction 0.312301 Eh
Thermal correction to Energy 0.339182 Eh
Thermal correction to Enthalpy 0.340126 Eh
Thermal correction to Gibbs Free Energy 0.252372 Eh
Sum of electronic and zero-point Energies -2540.935302 Eh
Sum of electronic and thermal Energies -2540.908421 Eh
Sum of electronic and thermal Enthalpies -2540.907477 Eh
Sum of electronic and thermal Free Energies -2540.995230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3007 0.6209 -0.4911 10.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8638 -188.8525 -186.9470 -15.2878 5.6741 -0.7273

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