GENERAL INFO

Title: 000002159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 4 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: -1525.55000004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 2.1962 -0.0570 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2214 -161.7250 -159.0713 -12.2955 23.8090 13.7100

JOB |

Energies

Energy Value Units
SCF Done: -1525.54995033 Eh
Zero-point correction 0.426352 Eh
Thermal correction to Energy 0.454264 Eh
Thermal correction to Enthalpy 0.455208 Eh
Thermal correction to Gibbs Free Energy 0.364888 Eh
Sum of electronic and zero-point Energies -1525.123598 Eh
Sum of electronic and thermal Energies -1525.095687 Eh
Sum of electronic and thermal Enthalpies -1525.094743 Eh
Sum of electronic and thermal Free Energies -1525.185063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8223 2.1621 0.2096 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5139 -159.0199 -161.8177 10.6552 24.3609 -12.9482

Report data Creative Commons License
This HTML file Creative Commons License