GENERAL INFO

Title: 000148830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 4 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: -856.584766204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3019 -3.3961 0.0014 4.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0102 -64.8063 -68.4731 -3.8299 -7.8940 4.6572

JOB |

Energies

Energy Value Units
SCF Done: -856.584800166 Eh
Zero-point correction 0.145141 Eh
Thermal correction to Energy 0.157010 Eh
Thermal correction to Enthalpy 0.157955 Eh
Thermal correction to Gibbs Free Energy 0.105638 Eh
Sum of electronic and zero-point Energies -856.439660 Eh
Sum of electronic and thermal Energies -856.427790 Eh
Sum of electronic and thermal Enthalpies -856.426846 Eh
Sum of electronic and thermal Free Energies -856.479163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2090 -2.4538 -2.4355 4.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2183 -69.8027 -62.2012 4.3893 -8.3481 1.5053

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