GENERAL INFO

Title: 000291741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO5S
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: -1636.36642477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5171 -0.3293 -0.8369 4.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0234 -130.6240 -173.3353 6.3872 -5.0072 -1.3225

JOB |

Energies

Energy Value Units
SCF Done: -1636.36633874 Eh
Zero-point correction 0.308086 Eh
Thermal correction to Energy 0.333239 Eh
Thermal correction to Enthalpy 0.334183 Eh
Thermal correction to Gibbs Free Energy 0.249068 Eh
Sum of electronic and zero-point Energies -1636.058253 Eh
Sum of electronic and thermal Energies -1636.033100 Eh
Sum of electronic and thermal Enthalpies -1636.032156 Eh
Sum of electronic and thermal Free Energies -1636.117271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4108 -1.0086 -0.8620 4.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4882 -130.7154 -173.2670 -6.4190 -4.2624 0.6051

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