GENERAL INFO

Title: 000141968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -993.414507452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7945 2.2056 -0.7152 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5943 -61.8847 -61.5329 3.7767 0.0449 0.6928

JOB |

Energies

Energy Value Units
SCF Done: -993.414512079 Eh
Zero-point correction 0.158758 Eh
Thermal correction to Energy 0.169574 Eh
Thermal correction to Enthalpy 0.170518 Eh
Thermal correction to Gibbs Free Energy 0.122733 Eh
Sum of electronic and zero-point Energies -993.255754 Eh
Sum of electronic and thermal Energies -993.244938 Eh
Sum of electronic and thermal Enthalpies -993.243994 Eh
Sum of electronic and thermal Free Energies -993.291779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9000 2.2791 0.0523 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4635 -61.4068 -61.1653 -3.2627 1.1768 -0.5190

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