GENERAL INFO

Title: 000256958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2S
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: -917.555765709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3397 1.0557 2.2531 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1370 -79.2922 -91.2133 -0.0389 5.8308 -1.4107

JOB |

Energies

Energy Value Units
SCF Done: -917.555799261 Eh
Zero-point correction 0.244157 Eh
Thermal correction to Energy 0.260045 Eh
Thermal correction to Enthalpy 0.260989 Eh
Thermal correction to Gibbs Free Energy 0.200981 Eh
Sum of electronic and zero-point Energies -917.311642 Eh
Sum of electronic and thermal Energies -917.295754 Eh
Sum of electronic and thermal Enthalpies -917.294810 Eh
Sum of electronic and thermal Free Energies -917.354819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 0.6690 -2.3486 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4754 -78.9376 -91.0093 -0.8507 5.9468 -0.7959

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