GENERAL INFO

Title: 000287365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3S
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: -819.492666542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7757 -1.6007 -1.6360 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6509 -57.4099 -68.0837 -11.8644 0.7487 2.8829

JOB |

Energies

Energy Value Units
SCF Done: -819.492664309 Eh
Zero-point correction 0.148335 Eh
Thermal correction to Energy 0.158776 Eh
Thermal correction to Enthalpy 0.159721 Eh
Thermal correction to Gibbs Free Energy 0.112004 Eh
Sum of electronic and zero-point Energies -819.344329 Eh
Sum of electronic and thermal Energies -819.333888 Eh
Sum of electronic and thermal Enthalpies -819.332944 Eh
Sum of electronic and thermal Free Energies -819.380661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7741 1.6656 -1.5758 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1348 -57.4797 -68.0608 -11.3849 -1.1946 -3.1022

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