GENERAL INFO

Title: 000271655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2S
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: -1072.19730090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 -1.2297 2.7010 2.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8223 -110.3934 -104.9921 0.6305 -2.1618 4.9674

JOB |

Energies

Energy Value Units
SCF Done: -1072.19733688 Eh
Zero-point correction 0.312986 Eh
Thermal correction to Energy 0.331767 Eh
Thermal correction to Enthalpy 0.332711 Eh
Thermal correction to Gibbs Free Energy 0.266517 Eh
Sum of electronic and zero-point Energies -1071.884351 Eh
Sum of electronic and thermal Energies -1071.865570 Eh
Sum of electronic and thermal Enthalpies -1071.864625 Eh
Sum of electronic and thermal Free Energies -1071.930820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 0.9345 2.8103 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8345 -109.3976 -106.2926 0.2786 2.8443 -5.2437

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