GENERAL INFO

Title: 000093964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -916.381743213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0318 0.2007 0.5549 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8506 -86.8207 -82.2326 -4.8241 1.7254 1.6972

JOB |

Energies

Energy Value Units
SCF Done: -916.381713190 Eh
Zero-point correction 0.222864 Eh
Thermal correction to Energy 0.236804 Eh
Thermal correction to Enthalpy 0.237748 Eh
Thermal correction to Gibbs Free Energy 0.183481 Eh
Sum of electronic and zero-point Energies -916.158849 Eh
Sum of electronic and thermal Energies -916.144909 Eh
Sum of electronic and thermal Enthalpies -916.143965 Eh
Sum of electronic and thermal Free Energies -916.198232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0302 -0.1500 0.5735 1.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9985 -86.4473 -82.0840 -5.3368 -1.9668 -1.5393

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