GENERAL INFO

Title: 000121569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92415
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: -781.454765934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0701 -6.2125 -0.7271 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5785 -60.0934 -62.9255 -4.8107 6.7250 1.7855

JOB |

Energies

Energy Value Units
SCF Done: -781.454797941 Eh
Zero-point correction 0.140471 Eh
Thermal correction to Energy 0.151079 Eh
Thermal correction to Enthalpy 0.152023 Eh
Thermal correction to Gibbs Free Energy 0.104550 Eh
Sum of electronic and zero-point Energies -781.314326 Eh
Sum of electronic and thermal Energies -781.303719 Eh
Sum of electronic and thermal Enthalpies -781.302775 Eh
Sum of electronic and thermal Free Energies -781.350248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0297 -5.6285 2.5267 6.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0678 -59.4262 -57.7129 0.6262 7.6687 -2.5311

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