GENERAL INFO

Title: 000294949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O5S
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: -1696.62314138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1590 -1.2099 -3.6956 5.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9728 -166.1568 -172.7586 -0.7210 -18.8300 -7.3042

JOB |

Energies

Energy Value Units
SCF Done: -1696.62311638 Eh
Zero-point correction 0.416556 Eh
Thermal correction to Energy 0.446237 Eh
Thermal correction to Enthalpy 0.447181 Eh
Thermal correction to Gibbs Free Energy 0.346379 Eh
Sum of electronic and zero-point Energies -1696.206561 Eh
Sum of electronic and thermal Energies -1696.176879 Eh
Sum of electronic and thermal Enthalpies -1696.175935 Eh
Sum of electronic and thermal Free Energies -1696.276738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1068 0.6034 3.8842 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5554 -163.8447 -174.7874 -2.9342 18.6427 -4.6440

Report data Creative Commons License
This HTML file Creative Commons License