GENERAL INFO

Title: 000242438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O4S2
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: -1254.57133106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0138 4.7845 4.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1492 -86.2565 -76.5812 8.6782 0.0371 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -1254.57133103 Eh
Zero-point correction 0.144408 Eh
Thermal correction to Energy 0.158420 Eh
Thermal correction to Enthalpy 0.159364 Eh
Thermal correction to Gibbs Free Energy 0.101231 Eh
Sum of electronic and zero-point Energies -1254.426923 Eh
Sum of electronic and thermal Energies -1254.412911 Eh
Sum of electronic and thermal Enthalpies -1254.411967 Eh
Sum of electronic and thermal Free Energies -1254.470100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0004 4.7845 4.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1202 -86.2858 -75.9282 8.6327 0.0211 0.0001

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