GENERAL INFO

Title: 000237363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2S
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: -838.863203031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 3.4231 -1.7315 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1840 -72.7680 -74.6710 3.2102 1.8058 -1.2638

JOB |

Energies

Energy Value Units
SCF Done: -838.863195112 Eh
Zero-point correction 0.185532 Eh
Thermal correction to Energy 0.199070 Eh
Thermal correction to Enthalpy 0.200014 Eh
Thermal correction to Gibbs Free Energy 0.143189 Eh
Sum of electronic and zero-point Energies -838.677663 Eh
Sum of electronic and thermal Energies -838.664125 Eh
Sum of electronic and thermal Enthalpies -838.663181 Eh
Sum of electronic and thermal Free Energies -838.720006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 -3.3730 -1.6921 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8208 -74.7822 -74.6525 1.3451 -1.8307 1.0028

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