GENERAL INFO

Title: 000271390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO4S
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: -1602.85495430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 -5.5747 4.3271 8.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1946 -175.5554 -174.3953 6.3874 -0.7031 4.7749

JOB |

Energies

Energy Value Units
SCF Done: -1602.85487653 Eh
Zero-point correction 0.374991 Eh
Thermal correction to Energy 0.401315 Eh
Thermal correction to Enthalpy 0.402260 Eh
Thermal correction to Gibbs Free Energy 0.316385 Eh
Sum of electronic and zero-point Energies -1602.479885 Eh
Sum of electronic and thermal Energies -1602.453561 Eh
Sum of electronic and thermal Enthalpies -1602.452617 Eh
Sum of electronic and thermal Free Energies -1602.538492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7662 5.2241 3.9368 8.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8448 -175.9462 -173.3796 -1.6662 1.9382 -4.1395

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