GENERAL INFO

Title: 000029882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 S 2
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: -1127.15898205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 0.8851 2.3927 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4705 -80.0016 -79.9474 -4.6409 1.3227 -0.8994

JOB |

Energies

Energy Value Units
SCF Done: -1127.15897883 Eh
Zero-point correction 0.230650 Eh
Thermal correction to Energy 0.245469 Eh
Thermal correction to Enthalpy 0.246413 Eh
Thermal correction to Gibbs Free Energy 0.185863 Eh
Sum of electronic and zero-point Energies -1126.928329 Eh
Sum of electronic and thermal Energies -1126.913510 Eh
Sum of electronic and thermal Enthalpies -1126.912565 Eh
Sum of electronic and thermal Free Energies -1126.973116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1104 1.2700 2.3118 2.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6563 -76.3997 -79.9809 -6.3886 1.3500 -1.2239

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