GENERAL INFO

Title: 000153069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 N 1 O 7 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: -2246.06127107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2055 1.0195 -2.8571 3.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1161 -197.7515 -201.6887 45.9057 -18.3314 -0.4113

JOB |

Energies

Energy Value Units
SCF Done: -2246.06121435 Eh
Zero-point correction 0.305167 Eh
Thermal correction to Energy 0.333305 Eh
Thermal correction to Enthalpy 0.334250 Eh
Thermal correction to Gibbs Free Energy 0.243944 Eh
Sum of electronic and zero-point Energies -2245.756048 Eh
Sum of electronic and thermal Energies -2245.727909 Eh
Sum of electronic and thermal Enthalpies -2245.726965 Eh
Sum of electronic and thermal Free Energies -2245.817271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 1.1361 -2.8243 3.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7986 -191.8545 -202.0292 48.6073 -16.6838 -0.6919

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