GENERAL INFO

Title: 000108448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1751.67897628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0881 -2.4007 -6.7483 7.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0587 -160.2924 -199.9181 9.1907 -16.7838 -9.5418

JOB |

Energies

Energy Value Units
SCF Done: -1751.67893527 Eh
Zero-point correction 0.429064 Eh
Thermal correction to Energy 0.460252 Eh
Thermal correction to Enthalpy 0.461196 Eh
Thermal correction to Gibbs Free Energy 0.363813 Eh
Sum of electronic and zero-point Energies -1751.249872 Eh
Sum of electronic and thermal Energies -1751.218684 Eh
Sum of electronic and thermal Enthalpies -1751.217739 Eh
Sum of electronic and thermal Free Energies -1751.315123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9041 2.7882 -6.6535 7.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1943 -159.8275 -194.4680 7.6003 18.8830 14.8589

Report data Creative Commons License
This HTML file Creative Commons License