GENERAL INFO

Title: 000264105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163369
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: -991.293289020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1918 -0.6788 -0.0177 0.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3053 -78.6672 -91.6903 4.5401 0.0232 0.1241

JOB |

Energies

Energy Value Units
SCF Done: -991.293279630 Eh
Zero-point correction 0.214031 Eh
Thermal correction to Energy 0.227656 Eh
Thermal correction to Enthalpy 0.228600 Eh
Thermal correction to Gibbs Free Energy 0.173114 Eh
Sum of electronic and zero-point Energies -991.079248 Eh
Sum of electronic and thermal Energies -991.065624 Eh
Sum of electronic and thermal Enthalpies -991.064680 Eh
Sum of electronic and thermal Free Energies -991.120166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1339 0.6934 0.0077 0.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5503 -79.3823 -91.6914 -4.8591 0.0031 -0.0354

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