GENERAL INFO

Title: 000092879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 5 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: -1581.22372113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0948 0.5974 -4.9922 7.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9094 -164.7376 -163.4602 1.3781 -6.7132 2.7528

JOB |

Energies

Energy Value Units
SCF Done: -1581.22374116 Eh
Zero-point correction 0.375793 Eh
Thermal correction to Energy 0.402100 Eh
Thermal correction to Enthalpy 0.403044 Eh
Thermal correction to Gibbs Free Energy 0.315733 Eh
Sum of electronic and zero-point Energies -1580.847948 Eh
Sum of electronic and thermal Energies -1580.821641 Eh
Sum of electronic and thermal Enthalpies -1580.820697 Eh
Sum of electronic and thermal Free Energies -1580.908008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5166 2.5168 3.8036 7.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8961 -161.6310 -168.8632 1.8848 2.4430 0.2025

Report data Creative Commons License
This HTML file Creative Commons License