GENERAL INFO

Title: 000048202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1 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: -842.437819667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 0.2959 1.6572 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3374 -72.4279 -81.7489 4.8463 -5.8677 6.8867

JOB |

Energies

Energy Value Units
SCF Done: -842.437813907 Eh
Zero-point correction 0.240904 Eh
Thermal correction to Energy 0.255525 Eh
Thermal correction to Enthalpy 0.256469 Eh
Thermal correction to Gibbs Free Energy 0.199539 Eh
Sum of electronic and zero-point Energies -842.196910 Eh
Sum of electronic and thermal Energies -842.182289 Eh
Sum of electronic and thermal Enthalpies -842.181345 Eh
Sum of electronic and thermal Free Energies -842.238275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0978 -0.1814 -1.4618 2.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8869 -72.7832 -81.3788 -5.4842 6.5191 6.7072

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