GENERAL INFO

Title: 000075664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47885
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: -989.794715372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 1.1722 0.0004 1.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8031 -53.1566 -60.9675 6.9797 0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -989.794716725 Eh
Zero-point correction 0.090611 Eh
Thermal correction to Energy 0.097973 Eh
Thermal correction to Enthalpy 0.098917 Eh
Thermal correction to Gibbs Free Energy 0.057875 Eh
Sum of electronic and zero-point Energies -989.704105 Eh
Sum of electronic and thermal Energies -989.696744 Eh
Sum of electronic and thermal Enthalpies -989.695800 Eh
Sum of electronic and thermal Free Energies -989.736842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1298 1.2091 -0.0004 1.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7325 -48.3582 -60.9674 -5.4382 0.0012 -0.0008

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