GENERAL INFO

Title: 000022329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -992.213990096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1040 0.0000 2.2281 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1165 -63.2417 -60.2439 0.0008 -1.1306 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.213962232 Eh
Zero-point correction 0.140752 Eh
Thermal correction to Energy 0.148808 Eh
Thermal correction to Enthalpy 0.149752 Eh
Thermal correction to Gibbs Free Energy 0.108307 Eh
Sum of electronic and zero-point Energies -992.073210 Eh
Sum of electronic and thermal Energies -992.065154 Eh
Sum of electronic and thermal Enthalpies -992.064210 Eh
Sum of electronic and thermal Free Energies -992.105655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1524 0.0003 2.2034 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8689 -63.2420 -59.7925 -0.0028 -1.2751 0.0003

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