GENERAL INFO

Title: 000275319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2S
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: -837.808733037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 1.1880 0.1040 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5564 -67.3192 -67.5334 0.1647 -0.3649 -0.3568

JOB |

Energies

Energy Value Units
SCF Done: -837.808718775 Eh
Zero-point correction 0.164040 Eh
Thermal correction to Energy 0.177057 Eh
Thermal correction to Enthalpy 0.178001 Eh
Thermal correction to Gibbs Free Energy 0.123184 Eh
Sum of electronic and zero-point Energies -837.644679 Eh
Sum of electronic and thermal Energies -837.631662 Eh
Sum of electronic and thermal Enthalpies -837.630718 Eh
Sum of electronic and thermal Free Energies -837.685534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5862 -1.1729 0.2968 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9017 -67.8272 -67.4418 0.0778 -0.7815 0.0632

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