GENERAL INFO

Title: 000228215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2S
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: -878.310064544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 -0.4592 -0.1710 0.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8053 -69.4882 -77.9607 1.7086 12.3215 -3.2366

JOB |

Energies

Energy Value Units
SCF Done: -878.310065927 Eh
Zero-point correction 0.216772 Eh
Thermal correction to Energy 0.231483 Eh
Thermal correction to Enthalpy 0.232428 Eh
Thermal correction to Gibbs Free Energy 0.172603 Eh
Sum of electronic and zero-point Energies -878.093294 Eh
Sum of electronic and thermal Energies -878.078583 Eh
Sum of electronic and thermal Enthalpies -878.077638 Eh
Sum of electronic and thermal Free Energies -878.137463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 -0.4656 0.1699 0.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1559 -69.3280 -78.2853 -1.1830 12.4020 2.9560

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