GENERAL INFO

Title: 000268545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164335
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: -991.203454167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 2.4143 -0.6539 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1168 -97.6924 -84.9449 -16.7255 -7.5064 6.8947

JOB |

Energies

Energy Value Units
SCF Done: -991.203456983 Eh
Zero-point correction 0.211058 Eh
Thermal correction to Energy 0.226288 Eh
Thermal correction to Enthalpy 0.227233 Eh
Thermal correction to Gibbs Free Energy 0.166274 Eh
Sum of electronic and zero-point Energies -990.992399 Eh
Sum of electronic and thermal Energies -990.977169 Eh
Sum of electronic and thermal Enthalpies -990.976224 Eh
Sum of electronic and thermal Free Energies -991.037183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3521 -2.1179 -0.7524 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1101 -94.8347 -86.1200 13.8284 13.5876 -0.2333

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