GENERAL INFO

Title: 000078108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53362
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: -993.396276342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4908 -0.0020 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1278 -61.2440 -61.4094 0.0001 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -993.396276342 Eh
Zero-point correction 0.159418 Eh
Thermal correction to Energy 0.169519 Eh
Thermal correction to Enthalpy 0.170463 Eh
Thermal correction to Gibbs Free Energy 0.122079 Eh
Sum of electronic and zero-point Energies -993.236859 Eh
Sum of electronic and thermal Energies -993.226757 Eh
Sum of electronic and thermal Enthalpies -993.225813 Eh
Sum of electronic and thermal Free Energies -993.274197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4908 -0.0001 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1278 -60.3631 -61.4094 0.0000 0.0005 -0.0007

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