GENERAL INFO

Title: 000055516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -1336.59921225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 -2.3814 -1.0426 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9494 -121.5542 -135.9373 0.4281 -5.9976 4.5608

JOB |

Energies

Energy Value Units
SCF Done: -1336.59920383 Eh
Zero-point correction 0.334902 Eh
Thermal correction to Energy 0.358274 Eh
Thermal correction to Enthalpy 0.359218 Eh
Thermal correction to Gibbs Free Energy 0.278816 Eh
Sum of electronic and zero-point Energies -1336.264302 Eh
Sum of electronic and thermal Energies -1336.240930 Eh
Sum of electronic and thermal Enthalpies -1336.239986 Eh
Sum of electronic and thermal Free Energies -1336.320388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 2.4602 0.7875 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4694 -120.8308 -135.6346 -2.0327 8.7832 1.8604

Report data Creative Commons License
This HTML file Creative Commons License