GENERAL INFO

Title: 000089898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -901.526295492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7071 0.5074 1.7253 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8124 -86.3142 -83.5319 6.7113 3.9997 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -901.526250901 Eh
Zero-point correction 0.254339 Eh
Thermal correction to Energy 0.270078 Eh
Thermal correction to Enthalpy 0.271023 Eh
Thermal correction to Gibbs Free Energy 0.208508 Eh
Sum of electronic and zero-point Energies -901.271912 Eh
Sum of electronic and thermal Energies -901.256173 Eh
Sum of electronic and thermal Enthalpies -901.255228 Eh
Sum of electronic and thermal Free Energies -901.317743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6514 -1.5743 -0.9127 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5514 -83.4468 -85.4140 -7.6733 1.7941 1.6655

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