GENERAL INFO

Title: 000102510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 3 S 2
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: -1470.20663998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7305 2.6637 0.9266 5.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3425 -117.4663 -118.7179 -10.6674 -0.4674 -2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1470.20660303 Eh
Zero-point correction 0.323847 Eh
Thermal correction to Energy 0.346774 Eh
Thermal correction to Enthalpy 0.347719 Eh
Thermal correction to Gibbs Free Energy 0.266160 Eh
Sum of electronic and zero-point Energies -1469.882756 Eh
Sum of electronic and thermal Energies -1469.859829 Eh
Sum of electronic and thermal Enthalpies -1469.858884 Eh
Sum of electronic and thermal Free Energies -1469.940443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6819 2.7882 0.7992 5.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2105 -117.3442 -118.6545 -9.2747 0.1644 -2.0066

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