GENERAL INFO

Title: 000088750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -669.365188713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 -4.6973 0.0100 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6945 -54.1708 -50.6739 -4.7310 -0.0092 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -669.365185674 Eh
Zero-point correction 0.138694 Eh
Thermal correction to Energy 0.147738 Eh
Thermal correction to Enthalpy 0.148682 Eh
Thermal correction to Gibbs Free Energy 0.103466 Eh
Sum of electronic and zero-point Energies -669.226491 Eh
Sum of electronic and thermal Energies -669.217448 Eh
Sum of electronic and thermal Enthalpies -669.216504 Eh
Sum of electronic and thermal Free Energies -669.261719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 -4.7119 -0.0017 4.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5312 -54.1467 -50.6739 5.2900 -0.0159 0.0077

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