GENERAL INFO

Title: 000135984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1865.48173997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.4390 0.0003 3.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8058 -99.2139 -101.0861 -0.0013 -2.3821 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1865.48173432 Eh
Zero-point correction 0.178259 Eh
Thermal correction to Energy 0.190491 Eh
Thermal correction to Enthalpy 0.191435 Eh
Thermal correction to Gibbs Free Energy 0.140266 Eh
Sum of electronic and zero-point Energies -1865.303475 Eh
Sum of electronic and thermal Energies -1865.291244 Eh
Sum of electronic and thermal Enthalpies -1865.290299 Eh
Sum of electronic and thermal Free Energies -1865.341469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -3.4389 0.0001 3.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7331 -98.2634 -101.1587 0.0000 -1.9762 -0.0004

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