GENERAL INFO

Title: 000138087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70480
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: -989.792030454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0580 -1.8115 -0.0004 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4712 -53.7999 -60.9982 -5.2750 -0.0026 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -989.792028755 Eh
Zero-point correction 0.090685 Eh
Thermal correction to Energy 0.097990 Eh
Thermal correction to Enthalpy 0.098934 Eh
Thermal correction to Gibbs Free Energy 0.058467 Eh
Sum of electronic and zero-point Energies -989.701344 Eh
Sum of electronic and thermal Energies -989.694039 Eh
Sum of electronic and thermal Enthalpies -989.693094 Eh
Sum of electronic and thermal Free Energies -989.733562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 1.8007 -0.0004 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7772 -52.8842 -60.9982 -4.4159 0.0022 -0.0009

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