GENERAL INFO

Title: 000243196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO3S
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: -1524.15468282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 1.0145 -5.6726 6.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8267 -164.8508 -176.3383 -5.0094 6.0631 -2.6776

JOB |

Energies

Energy Value Units
SCF Done: -1524.15468825 Eh
Zero-point correction 0.309125 Eh
Thermal correction to Energy 0.331051 Eh
Thermal correction to Enthalpy 0.331995 Eh
Thermal correction to Gibbs Free Energy 0.258770 Eh
Sum of electronic and zero-point Energies -1523.845564 Eh
Sum of electronic and thermal Energies -1523.823637 Eh
Sum of electronic and thermal Enthalpies -1523.822693 Eh
Sum of electronic and thermal Free Energies -1523.895919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7088 -1.4149 -5.5522 6.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0439 -163.9426 -174.8691 -6.5338 -4.8573 2.2895

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