GENERAL INFO

Title: 000279679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175224
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: -1031.55400756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 0.3988 3.8870 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4128 -96.1858 -102.7030 0.4316 -7.6089 0.4673

JOB |

Energies

Energy Value Units
SCF Done: -1031.55394634 Eh
Zero-point correction 0.259729 Eh
Thermal correction to Energy 0.277086 Eh
Thermal correction to Enthalpy 0.278030 Eh
Thermal correction to Gibbs Free Energy 0.211524 Eh
Sum of electronic and zero-point Energies -1031.294217 Eh
Sum of electronic and thermal Energies -1031.276860 Eh
Sum of electronic and thermal Enthalpies -1031.275916 Eh
Sum of electronic and thermal Free Energies -1031.342422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3469 1.1016 3.7379 3.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0225 -96.1096 -103.9394 -0.8589 -5.3780 -0.6149

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