GENERAL INFO

Title: 000107751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84823
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: -1566.18950813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6648 1.0003 -2.8883 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4218 -166.8749 -171.7021 -1.4635 -7.8291 10.5083

JOB |

Energies

Energy Value Units
SCF Done: -1566.18947181 Eh
Zero-point correction 0.395069 Eh
Thermal correction to Energy 0.422575 Eh
Thermal correction to Enthalpy 0.423519 Eh
Thermal correction to Gibbs Free Energy 0.329338 Eh
Sum of electronic and zero-point Energies -1565.794403 Eh
Sum of electronic and thermal Energies -1565.766897 Eh
Sum of electronic and thermal Enthalpies -1565.765953 Eh
Sum of electronic and thermal Free Energies -1565.860133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5601 -2.4173 -2.0107 4.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5464 -174.7212 -164.0121 5.0356 8.2142 -7.8699

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