GENERAL INFO

Title: 000266882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3S
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: -1527.69871315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8462 -1.2837 -0.4254 5.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0053 -157.7878 -165.8514 -13.5063 6.7946 -13.1312

JOB |

Energies

Energy Value Units
SCF Done: -1527.69864257 Eh
Zero-point correction 0.371244 Eh
Thermal correction to Energy 0.396467 Eh
Thermal correction to Enthalpy 0.397411 Eh
Thermal correction to Gibbs Free Energy 0.313129 Eh
Sum of electronic and zero-point Energies -1527.327399 Eh
Sum of electronic and thermal Energies -1527.302175 Eh
Sum of electronic and thermal Enthalpies -1527.301231 Eh
Sum of electronic and thermal Free Energies -1527.385513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8108 1.3271 -0.6424 5.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4721 -166.9736 -161.5537 7.1375 10.7114 -7.6082

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