GENERAL INFO

Title: 000027890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1 S 2
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: -1028.03066860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5509 -1.6845 0.1192 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1129 -54.0904 -57.5999 -4.6096 -3.9659 -0.8008

JOB |

Energies

Energy Value Units
SCF Done: -1028.03070003 Eh
Zero-point correction 0.115067 Eh
Thermal correction to Energy 0.123099 Eh
Thermal correction to Enthalpy 0.124043 Eh
Thermal correction to Gibbs Free Energy 0.082374 Eh
Sum of electronic and zero-point Energies -1027.915633 Eh
Sum of electronic and thermal Energies -1027.907601 Eh
Sum of electronic and thermal Enthalpies -1027.906657 Eh
Sum of electronic and thermal Free Energies -1027.948326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2224 2.3926 -0.1017 4.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5909 -52.3460 -57.4219 2.3592 3.8909 -0.1374

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