GENERAL INFO

Title: 000042827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1 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: -1395.96861530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1195 -1.5898 1.8976 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1209 -149.2078 -151.3713 3.6996 15.4060 9.2150

JOB |

Energies

Energy Value Units
SCF Done: -1395.96856127 Eh
Zero-point correction 0.402018 Eh
Thermal correction to Energy 0.424944 Eh
Thermal correction to Enthalpy 0.425889 Eh
Thermal correction to Gibbs Free Energy 0.349193 Eh
Sum of electronic and zero-point Energies -1395.566543 Eh
Sum of electronic and thermal Energies -1395.543617 Eh
Sum of electronic and thermal Enthalpies -1395.542673 Eh
Sum of electronic and thermal Free Energies -1395.619368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -0.2115 -2.0072 3.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5172 -154.7759 -153.0932 -5.2820 18.2141 0.7347

Report data Creative Commons License
This HTML file Creative Commons License