GENERAL INFO

Title: 000104159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1 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: -724.670010915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5615 3.2613 1.2881 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4829 -55.6899 -59.0760 -4.1622 -8.6148 0.2857

JOB |

Energies

Energy Value Units
SCF Done: -724.669991352 Eh
Zero-point correction 0.155766 Eh
Thermal correction to Energy 0.166370 Eh
Thermal correction to Enthalpy 0.167314 Eh
Thermal correction to Gibbs Free Energy 0.118080 Eh
Sum of electronic and zero-point Energies -724.514225 Eh
Sum of electronic and thermal Energies -724.503621 Eh
Sum of electronic and thermal Enthalpies -724.502677 Eh
Sum of electronic and thermal Free Energies -724.551912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6641 -3.4296 0.0154 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4988 -56.4508 -57.8272 9.1766 6.1078 -0.3919

Report data Creative Commons License
This HTML file Creative Commons License