GENERAL INFO

Title: 000060561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 4 S 1
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: -1566.18950922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6645 0.9956 -2.8916 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4168 -166.8313 -171.7522 -1.5000 -7.8138 10.5028

JOB |

Energies

Energy Value Units
SCF Done: -1566.18947151 Eh
Zero-point correction 0.395065 Eh
Thermal correction to Energy 0.422575 Eh
Thermal correction to Enthalpy 0.423519 Eh
Thermal correction to Gibbs Free Energy 0.329289 Eh
Sum of electronic and zero-point Energies -1565.794407 Eh
Sum of electronic and thermal Energies -1565.766897 Eh
Sum of electronic and thermal Enthalpies -1565.765952 Eh
Sum of electronic and thermal Free Energies -1565.860182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5600 -2.4263 -2.0022 4.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5267 -174.7692 -163.9807 5.0462 8.1926 -7.8413

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