GENERAL INFO

Title: 000066499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 N 1 O 4 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: -2020.61710727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 -5.0388 -3.7413 6.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0474 -165.2866 -166.7168 1.1812 41.0943 2.8000

JOB |

Energies

Energy Value Units
SCF Done: -2020.61704571 Eh
Zero-point correction 0.295046 Eh
Thermal correction to Energy 0.318893 Eh
Thermal correction to Enthalpy 0.319837 Eh
Thermal correction to Gibbs Free Energy 0.237983 Eh
Sum of electronic and zero-point Energies -2020.322000 Eh
Sum of electronic and thermal Energies -2020.298153 Eh
Sum of electronic and thermal Enthalpies -2020.297209 Eh
Sum of electronic and thermal Free Energies -2020.379063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 0.3554 5.8583 6.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9175 -169.8651 -180.3287 32.0175 25.5207 -11.3716

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