GENERAL INFO

Title: 000227997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12OS3
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: -1466.50615317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5351 2.5358 1.2286 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2713 -86.4855 -75.8628 0.9172 5.6120 1.8769

JOB |

Energies

Energy Value Units
SCF Done: -1466.50614169 Eh
Zero-point correction 0.159228 Eh
Thermal correction to Energy 0.172037 Eh
Thermal correction to Enthalpy 0.172981 Eh
Thermal correction to Gibbs Free Energy 0.119208 Eh
Sum of electronic and zero-point Energies -1466.346914 Eh
Sum of electronic and thermal Energies -1466.334105 Eh
Sum of electronic and thermal Enthalpies -1466.333160 Eh
Sum of electronic and thermal Free Energies -1466.386933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4346 -2.5923 1.3111 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1341 -85.1416 -75.7572 1.3376 -5.0065 -2.1063

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