GENERAL INFO

Title: 000080408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -989.793990690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 -0.2312 1.8917 1.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3685 -55.5139 -59.4861 3.1174 6.4767 -1.5037

JOB |

Energies

Energy Value Units
SCF Done: -989.794002546 Eh
Zero-point correction 0.091727 Eh
Thermal correction to Energy 0.099310 Eh
Thermal correction to Enthalpy 0.100254 Eh
Thermal correction to Gibbs Free Energy 0.058352 Eh
Sum of electronic and zero-point Energies -989.702276 Eh
Sum of electronic and thermal Energies -989.694693 Eh
Sum of electronic and thermal Enthalpies -989.693749 Eh
Sum of electronic and thermal Free Energies -989.735651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 1.0293 1.5758 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8156 -54.5080 -58.9128 -0.0095 -7.0706 0.3304

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