GENERAL INFO

Title: 000000663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1 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: -1240.40542400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3540 -3.0576 -0.3896 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8960 -102.7197 -90.8214 12.4999 7.1921 4.5002

JOB |

Energies

Energy Value Units
SCF Done: -1240.40535821 Eh
Zero-point correction 0.238414 Eh
Thermal correction to Energy 0.254710 Eh
Thermal correction to Enthalpy 0.255654 Eh
Thermal correction to Gibbs Free Energy 0.190146 Eh
Sum of electronic and zero-point Energies -1240.166944 Eh
Sum of electronic and thermal Energies -1240.150648 Eh
Sum of electronic and thermal Enthalpies -1240.149704 Eh
Sum of electronic and thermal Free Energies -1240.215212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 2.9893 -0.7670 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2135 -104.2459 -89.8068 12.5104 -9.6582 -2.4242

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