GENERAL INFO

Title: 000076188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 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: -1578.50215276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 -0.8916 -5.1597 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5685 -92.7125 -92.1281 9.5684 -3.2293 1.4317

JOB |

Energies

Energy Value Units
SCF Done: -1578.50215787 Eh
Zero-point correction 0.152108 Eh
Thermal correction to Energy 0.166588 Eh
Thermal correction to Enthalpy 0.167532 Eh
Thermal correction to Gibbs Free Energy 0.108183 Eh
Sum of electronic and zero-point Energies -1578.350050 Eh
Sum of electronic and thermal Energies -1578.335570 Eh
Sum of electronic and thermal Enthalpies -1578.334626 Eh
Sum of electronic and thermal Free Energies -1578.393975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1221 -2.4553 -4.2567 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7201 -88.8555 -90.1516 10.2250 -3.2535 3.2907

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