GENERAL INFO

Title: 000294735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO3S
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: -1529.11648315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6070 0.2431 5.4857 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8361 -157.5713 -172.2628 -2.1317 -29.9167 -0.9069

JOB |

Energies

Energy Value Units
SCF Done: -1529.11647459 Eh
Zero-point correction 0.398379 Eh
Thermal correction to Energy 0.424971 Eh
Thermal correction to Enthalpy 0.425915 Eh
Thermal correction to Gibbs Free Energy 0.335746 Eh
Sum of electronic and zero-point Energies -1528.718096 Eh
Sum of electronic and thermal Energies -1528.691503 Eh
Sum of electronic and thermal Enthalpies -1528.690559 Eh
Sum of electronic and thermal Free Energies -1528.780729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5598 -0.1352 5.4944 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0628 -157.5600 -172.5629 -1.4096 28.4959 0.8129

Report data Creative Commons License
This HTML file Creative Commons License