GENERAL INFO

Title: 000132101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2 S 1
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: -878.237888157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3017 -1.7474 0.4957 6.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6253 -81.9992 -69.3783 -7.2802 -4.8609 -1.4470

JOB |

Energies

Energy Value Units
SCF Done: -878.237832096 Eh
Zero-point correction 0.213729 Eh
Thermal correction to Energy 0.228862 Eh
Thermal correction to Enthalpy 0.229806 Eh
Thermal correction to Gibbs Free Energy 0.170452 Eh
Sum of electronic and zero-point Energies -878.024103 Eh
Sum of electronic and thermal Energies -878.008970 Eh
Sum of electronic and thermal Enthalpies -878.008026 Eh
Sum of electronic and thermal Free Energies -878.067380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3506 1.2963 -1.0039 6.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7103 -82.5877 -69.6302 8.5866 3.0919 1.7194

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