GENERAL INFO

Title: 000198757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1621.27334126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7988 -2.4778 1.1580 5.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5723 -161.2949 -179.1336 25.1990 -17.8080 -6.2503

JOB |

Energies

Energy Value Units
SCF Done: -1621.27322548 Eh
Zero-point correction 0.412885 Eh
Thermal correction to Energy 0.439631 Eh
Thermal correction to Enthalpy 0.440576 Eh
Thermal correction to Gibbs Free Energy 0.350003 Eh
Sum of electronic and zero-point Energies -1620.860340 Eh
Sum of electronic and thermal Energies -1620.833594 Eh
Sum of electronic and thermal Enthalpies -1620.832650 Eh
Sum of electronic and thermal Free Energies -1620.923222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8660 -2.2751 -1.2907 5.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5744 -163.4848 -178.4775 -22.7801 -19.9513 7.2782

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