GENERAL INFO

Title: 000294803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO5S
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: -1641.13318576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9352 1.4944 3.2945 5.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6610 -149.7458 -179.6354 -11.5940 21.2743 -9.6005

JOB |

Energies

Energy Value Units
SCF Done: -1641.13314537 Eh
Zero-point correction 0.396615 Eh
Thermal correction to Energy 0.423923 Eh
Thermal correction to Enthalpy 0.424867 Eh
Thermal correction to Gibbs Free Energy 0.335696 Eh
Sum of electronic and zero-point Energies -1640.736530 Eh
Sum of electronic and thermal Energies -1640.709223 Eh
Sum of electronic and thermal Enthalpies -1640.708278 Eh
Sum of electronic and thermal Free Energies -1640.797449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2755 2.6570 1.7983 5.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7249 -172.4044 -167.7596 -22.7121 -11.8140 -6.5947

Report data Creative Commons License
This HTML file Creative Commons License