GENERAL INFO

Title: 000299061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.267838151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9993 -0.7207 -0.5483 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9383 -85.6840 -93.8933 9.0551 0.6891 3.7751

JOB |

Energies

Energy Value Units
SCF Done: -991.267816208 Eh
Zero-point correction 0.211689 Eh
Thermal correction to Energy 0.227135 Eh
Thermal correction to Enthalpy 0.228079 Eh
Thermal correction to Gibbs Free Energy 0.167201 Eh
Sum of electronic and zero-point Energies -991.056127 Eh
Sum of electronic and thermal Energies -991.040681 Eh
Sum of electronic and thermal Enthalpies -991.039737 Eh
Sum of electronic and thermal Free Energies -991.100615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 0.6118 0.6518 2.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5598 -88.2805 -91.8344 -8.0878 -4.3961 5.2087

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