GENERAL INFO

Title: 000205938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2S
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: -1452.66371108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 3.5240 -6.0155 7.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4102 -150.4991 -161.7115 -10.4194 11.4454 6.0403

JOB |

Energies

Energy Value Units
SCF Done: -1452.66372897 Eh
Zero-point correction 0.371072 Eh
Thermal correction to Energy 0.395198 Eh
Thermal correction to Enthalpy 0.396142 Eh
Thermal correction to Gibbs Free Energy 0.310957 Eh
Sum of electronic and zero-point Energies -1452.292657 Eh
Sum of electronic and thermal Energies -1452.268531 Eh
Sum of electronic and thermal Enthalpies -1452.267587 Eh
Sum of electronic and thermal Free Energies -1452.352772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0656 4.2428 5.6450 7.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1003 -154.5409 -158.5132 12.9321 7.7200 -5.7609

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