GENERAL INFO

Title: 000141326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 1 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: -827.564317550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9248 -1.2025 0.9005 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0465 -76.6586 -86.3658 5.4531 -5.2377 -0.5706

JOB |

Energies

Energy Value Units
SCF Done: -827.564287489 Eh
Zero-point correction 0.274926 Eh
Thermal correction to Energy 0.290373 Eh
Thermal correction to Enthalpy 0.291317 Eh
Thermal correction to Gibbs Free Energy 0.228955 Eh
Sum of electronic and zero-point Energies -827.289362 Eh
Sum of electronic and thermal Energies -827.273914 Eh
Sum of electronic and thermal Enthalpies -827.272970 Eh
Sum of electronic and thermal Free Energies -827.335333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 -1.0543 1.1241 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1163 -86.8896 -77.1321 -5.2875 4.7805 -1.0373

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