GENERAL INFO

Title: 000135987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 S 4
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: -1982.05063677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0865 -0.0002 0.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1700 -121.4575 -114.2940 -0.0020 -1.8693 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1982.05063750 Eh
Zero-point correction 0.241317 Eh
Thermal correction to Energy 0.256625 Eh
Thermal correction to Enthalpy 0.257569 Eh
Thermal correction to Gibbs Free Energy 0.198138 Eh
Sum of electronic and zero-point Energies -1981.809321 Eh
Sum of electronic and thermal Energies -1981.794013 Eh
Sum of electronic and thermal Enthalpies -1981.793069 Eh
Sum of electronic and thermal Free Energies -1981.852500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0866 0.0000 0.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0460 -121.4545 -114.4187 -0.0007 1.1026 -0.0003

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