GENERAL INFO

Title: 000141423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1650.85106054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.1029 0.0007 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9480 -101.0791 -107.9706 0.0002 -0.0161 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1650.85106054 Eh
Zero-point correction 0.097841 Eh
Thermal correction to Energy 0.109220 Eh
Thermal correction to Enthalpy 0.110164 Eh
Thermal correction to Gibbs Free Energy 0.059890 Eh
Sum of electronic and zero-point Energies -1650.753220 Eh
Sum of electronic and thermal Energies -1650.741840 Eh
Sum of electronic and thermal Enthalpies -1650.740896 Eh
Sum of electronic and thermal Free Energies -1650.791171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.1029 0.0003 6.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9480 -100.9606 -107.9706 -0.0001 0.0005 0.0005

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