GENERAL INFO

Title: 000264010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO6S
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: -1489.28744572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1535 1.3336 3.2261 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1987 -138.4240 -144.8439 15.8452 14.7904 4.3320

JOB |

Energies

Energy Value Units
SCF Done: -1489.28742686 Eh
Zero-point correction 0.390963 Eh
Thermal correction to Energy 0.416304 Eh
Thermal correction to Enthalpy 0.417248 Eh
Thermal correction to Gibbs Free Energy 0.334014 Eh
Sum of electronic and zero-point Energies -1488.896463 Eh
Sum of electronic and thermal Energies -1488.871123 Eh
Sum of electronic and thermal Enthalpies -1488.870178 Eh
Sum of electronic and thermal Free Energies -1488.953413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4150 -1.1561 3.1079 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0760 -134.1479 -144.1247 14.6016 -12.8652 -6.4075

Report data Creative Commons License
This HTML file Creative Commons License