GENERAL INFO

Title: 000200424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 3 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: -781.442053251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3788 -5.4264 1.1910 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4975 -56.3612 -62.7062 10.2009 4.8421 2.1055

JOB |

Energies

Energy Value Units
SCF Done: -781.442041037 Eh
Zero-point correction 0.140935 Eh
Thermal correction to Energy 0.152101 Eh
Thermal correction to Enthalpy 0.153045 Eh
Thermal correction to Gibbs Free Energy 0.102707 Eh
Sum of electronic and zero-point Energies -781.301106 Eh
Sum of electronic and thermal Energies -781.289941 Eh
Sum of electronic and thermal Enthalpies -781.288996 Eh
Sum of electronic and thermal Free Energies -781.339334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4524 5.3529 -1.4662 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9968 -56.5361 -63.1250 -9.7104 -4.5597 1.4488

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