GENERAL INFO

Title: 000143359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -670.542587746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3321 -2.4290 -0.9656 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3090 -51.1799 -53.2248 0.7154 -2.9644 -1.1597

JOB |

Energies

Energy Value Units
SCF Done: -670.542639403 Eh
Zero-point correction 0.162599 Eh
Thermal correction to Energy 0.172728 Eh
Thermal correction to Enthalpy 0.173672 Eh
Thermal correction to Gibbs Free Energy 0.125740 Eh
Sum of electronic and zero-point Energies -670.380040 Eh
Sum of electronic and thermal Energies -670.369912 Eh
Sum of electronic and thermal Enthalpies -670.368967 Eh
Sum of electronic and thermal Free Energies -670.416899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 2.2197 1.3705 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2502 -50.6074 -53.3402 -1.1422 2.8776 -0.5098

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