GENERAL INFO

Title: 000280796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.79367642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 -2.1084 -0.7772 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9414 -88.7289 -109.6570 -9.7143 3.4356 1.7160

JOB |

Energies

Energy Value Units
SCF Done: -1069.79371041 Eh
Zero-point correction 0.268051 Eh
Thermal correction to Energy 0.286061 Eh
Thermal correction to Enthalpy 0.287006 Eh
Thermal correction to Gibbs Free Energy 0.219358 Eh
Sum of electronic and zero-point Energies -1069.525659 Eh
Sum of electronic and thermal Energies -1069.507649 Eh
Sum of electronic and thermal Enthalpies -1069.506705 Eh
Sum of electronic and thermal Free Energies -1069.574352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 -2.2546 0.5933 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6358 -90.7470 -107.4874 9.7730 7.2484 2.1987

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