GENERAL INFO

Title: 000027184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 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: -1223.15608787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1794 -1.2566 3.2918 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4407 -88.0996 -89.1771 5.6336 -7.9279 -1.5351

JOB |

Energies

Energy Value Units
SCF Done: -1223.15600554 Eh
Zero-point correction 0.233370 Eh
Thermal correction to Energy 0.247467 Eh
Thermal correction to Enthalpy 0.248411 Eh
Thermal correction to Gibbs Free Energy 0.191604 Eh
Sum of electronic and zero-point Energies -1222.922635 Eh
Sum of electronic and thermal Energies -1222.908539 Eh
Sum of electronic and thermal Enthalpies -1222.907595 Eh
Sum of electronic and thermal Free Energies -1222.964402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3949 2.7245 1.7739 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0143 -85.1414 -90.5600 6.9126 2.0538 -0.3035

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