GENERAL INFO

Title: 000195940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2 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: -878.267082791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2967 -3.3881 -2.1360 12.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7450 -94.5995 -73.4315 5.6435 -4.1788 -6.4791

JOB |

Energies

Energy Value Units
SCF Done: -878.267023616 Eh
Zero-point correction 0.217745 Eh
Thermal correction to Energy 0.230509 Eh
Thermal correction to Enthalpy 0.231454 Eh
Thermal correction to Gibbs Free Energy 0.179382 Eh
Sum of electronic and zero-point Energies -878.049279 Eh
Sum of electronic and thermal Energies -878.036514 Eh
Sum of electronic and thermal Enthalpies -878.035570 Eh
Sum of electronic and thermal Free Energies -878.087642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7742 -0.8343 1.8407 12.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4264 -96.6392 -72.1888 1.8724 5.3751 1.5933

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