GENERAL INFO

Title: 000060775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 20 Cl 1 N 5 O 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: -2398.13606755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6645 -5.9142 1.6327 9.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2913 -222.7573 -225.0079 -7.9699 29.3859 -5.5355

JOB |

Energies

Energy Value Units
SCF Done: -2398.13605560 Eh
Zero-point correction 0.431002 Eh
Thermal correction to Energy 0.463049 Eh
Thermal correction to Enthalpy 0.463993 Eh
Thermal correction to Gibbs Free Energy 0.362580 Eh
Sum of electronic and zero-point Energies -2397.705053 Eh
Sum of electronic and thermal Energies -2397.673007 Eh
Sum of electronic and thermal Enthalpies -2397.672063 Eh
Sum of electronic and thermal Free Energies -2397.773476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0786 6.6206 -1.5688 9.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7298 -223.4202 -227.5790 13.2040 -30.7815 -2.5787

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