GENERAL INFO

Title: 000290580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2S
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: -1031.56183670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 -0.2486 4.2754 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7509 -96.5171 -104.8482 -1.3374 5.0887 2.2521

JOB |

Energies

Energy Value Units
SCF Done: -1031.56190207 Eh
Zero-point correction 0.258089 Eh
Thermal correction to Energy 0.275878 Eh
Thermal correction to Enthalpy 0.276822 Eh
Thermal correction to Gibbs Free Energy 0.211959 Eh
Sum of electronic and zero-point Energies -1031.303813 Eh
Sum of electronic and thermal Energies -1031.286024 Eh
Sum of electronic and thermal Enthalpies -1031.285080 Eh
Sum of electronic and thermal Free Energies -1031.349943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 1.4554 4.0313 4.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9763 -95.9876 -105.1661 0.9550 4.3547 -1.1157

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