GENERAL INFO

Title: 000076289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48920
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: -1223.12856885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 3.2522 -0.2391 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5043 -94.0050 -86.9714 -8.4106 0.3762 -1.6280

JOB |

Energies

Energy Value Units
SCF Done: -1223.12852471 Eh
Zero-point correction 0.230485 Eh
Thermal correction to Energy 0.246302 Eh
Thermal correction to Enthalpy 0.247247 Eh
Thermal correction to Gibbs Free Energy 0.184161 Eh
Sum of electronic and zero-point Energies -1222.898040 Eh
Sum of electronic and thermal Energies -1222.882222 Eh
Sum of electronic and thermal Enthalpies -1222.881278 Eh
Sum of electronic and thermal Free Energies -1222.944364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7190 -3.3664 -0.5827 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5779 -96.4870 -87.1151 -6.9361 -0.8644 -0.2204

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