GENERAL INFO

Title: 000266231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O4S
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: -1618.80766790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 2.8121 0.3842 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9130 -163.5712 -186.4391 -0.2239 3.2870 25.1961

JOB |

Energies

Energy Value Units
SCF Done: -1618.80763979 Eh
Zero-point correction 0.360566 Eh
Thermal correction to Energy 0.388475 Eh
Thermal correction to Enthalpy 0.389420 Eh
Thermal correction to Gibbs Free Energy 0.298697 Eh
Sum of electronic and zero-point Energies -1618.447074 Eh
Sum of electronic and thermal Energies -1618.419164 Eh
Sum of electronic and thermal Enthalpies -1618.418220 Eh
Sum of electronic and thermal Free Energies -1618.508942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 2.8112 -0.4902 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8164 -165.2793 -184.9787 0.4099 2.6024 -25.6123

Report data Creative Commons License
This HTML file Creative Commons License