GENERAL INFO

Title: 000116205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1108.06537659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7063 2.1835 2.2236 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5052 -103.1339 -105.8020 -4.1270 -7.8527 -3.9656

JOB |

Energies

Energy Value Units
SCF Done: -1108.06530807 Eh
Zero-point correction 0.298511 Eh
Thermal correction to Energy 0.319347 Eh
Thermal correction to Enthalpy 0.320291 Eh
Thermal correction to Gibbs Free Energy 0.244405 Eh
Sum of electronic and zero-point Energies -1107.766797 Eh
Sum of electronic and thermal Energies -1107.745961 Eh
Sum of electronic and thermal Enthalpies -1107.745017 Eh
Sum of electronic and thermal Free Energies -1107.820903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9370 1.7315 2.3266 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2245 -101.6961 -106.0944 -2.8053 -7.5061 -2.6548

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