GENERAL INFO

Title: 000233106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2S
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: -953.057184037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0587 0.8691 4.1052 5.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5534 -84.6443 -90.0691 1.0605 11.2280 -2.5228

JOB |

Energies

Energy Value Units
SCF Done: -953.057202027 Eh
Zero-point correction 0.203110 Eh
Thermal correction to Energy 0.217315 Eh
Thermal correction to Enthalpy 0.218260 Eh
Thermal correction to Gibbs Free Energy 0.162167 Eh
Sum of electronic and zero-point Energies -952.854092 Eh
Sum of electronic and thermal Energies -952.839887 Eh
Sum of electronic and thermal Enthalpies -952.838942 Eh
Sum of electronic and thermal Free Energies -952.895035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9126 0.7028 4.2409 5.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7145 -84.4489 -91.1891 0.7585 10.0053 -2.0379

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