GENERAL INFO

Title: 000165189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -877.123621451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8264 0.8745 0.8667 1.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3968 -83.4760 -76.2030 -0.1172 -0.1296 -0.0934

JOB |

Energies

Energy Value Units
SCF Done: -877.123582537 Eh
Zero-point correction 0.197153 Eh
Thermal correction to Energy 0.209637 Eh
Thermal correction to Enthalpy 0.210581 Eh
Thermal correction to Gibbs Free Energy 0.156977 Eh
Sum of electronic and zero-point Energies -876.926430 Eh
Sum of electronic and thermal Energies -876.913946 Eh
Sum of electronic and thermal Enthalpies -876.913001 Eh
Sum of electronic and thermal Free Energies -876.966605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 -0.9582 -0.7918 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3152 -83.0792 -76.1992 -0.5068 0.0677 0.6735

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