GENERAL INFO

Title: 000291870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2S3
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: -1539.28517867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8643 4.6861 -1.7007 5.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9911 -87.2070 -87.9339 5.1274 4.2897 0.9846

JOB |

Energies

Energy Value Units
SCF Done: -1539.28520055 Eh
Zero-point correction 0.124737 Eh
Thermal correction to Energy 0.137646 Eh
Thermal correction to Enthalpy 0.138590 Eh
Thermal correction to Gibbs Free Energy 0.082247 Eh
Sum of electronic and zero-point Energies -1539.160464 Eh
Sum of electronic and thermal Energies -1539.147555 Eh
Sum of electronic and thermal Enthalpies -1539.146611 Eh
Sum of electronic and thermal Free Energies -1539.202954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1927 -4.7593 -1.7054 5.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5476 -80.4530 -88.2991 5.3415 -3.4888 0.1642

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