GENERAL INFO

Title: 000260266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2S
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: -1433.05607072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2859 -1.7131 0.5913 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4394 -155.0211 -156.4398 11.0040 6.5355 14.2669

JOB |

Energies

Energy Value Units
SCF Done: -1433.05592133 Eh
Zero-point correction 0.400041 Eh
Thermal correction to Energy 0.424509 Eh
Thermal correction to Enthalpy 0.425453 Eh
Thermal correction to Gibbs Free Energy 0.341686 Eh
Sum of electronic and zero-point Energies -1432.655880 Eh
Sum of electronic and thermal Energies -1432.631412 Eh
Sum of electronic and thermal Enthalpies -1432.630468 Eh
Sum of electronic and thermal Free Energies -1432.714235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 -1.8281 -0.1151 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0309 -163.9877 -149.9527 -6.9053 9.9132 -11.2623

Report data Creative Commons License
This HTML file Creative Commons License