GENERAL INFO

Title: 000206536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O4S
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: -1621.29941403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2572 2.7629 -0.0158 6.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6770 -173.4750 -176.1420 26.6068 -1.2603 -12.2416

JOB |

Energies

Energy Value Units
SCF Done: -1621.29932191 Eh
Zero-point correction 0.409008 Eh
Thermal correction to Energy 0.436507 Eh
Thermal correction to Enthalpy 0.437451 Eh
Thermal correction to Gibbs Free Energy 0.349409 Eh
Sum of electronic and zero-point Energies -1620.890314 Eh
Sum of electronic and thermal Energies -1620.862815 Eh
Sum of electronic and thermal Enthalpies -1620.861871 Eh
Sum of electronic and thermal Free Energies -1620.949913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1268 3.0400 0.1416 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4815 -172.0202 -179.8116 26.5200 2.0893 -9.6061

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