GENERAL INFO

Title: 000006321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 3 S 3
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: -1538.14441689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 -2.4162 -0.3210 2.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6779 -77.9572 -80.8302 0.2452 -4.3096 -0.7580

JOB |

Energies

Energy Value Units
SCF Done: -1538.14442977 Eh
Zero-point correction 0.109818 Eh
Thermal correction to Energy 0.122953 Eh
Thermal correction to Enthalpy 0.123897 Eh
Thermal correction to Gibbs Free Energy 0.068111 Eh
Sum of electronic and zero-point Energies -1538.034612 Eh
Sum of electronic and thermal Energies -1538.021477 Eh
Sum of electronic and thermal Enthalpies -1538.020533 Eh
Sum of electronic and thermal Free Energies -1538.076319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 2.4309 0.0182 2.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5261 -78.7531 -80.3616 -1.1329 4.3312 0.8220

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