GENERAL INFO

Title: 000028324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 1 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: -1822.82588256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0034 -0.0640 0.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2491 -83.5930 -76.3159 -3.4945 0.0016 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1822.82586326 Eh
Zero-point correction 0.090345 Eh
Thermal correction to Energy 0.101853 Eh
Thermal correction to Enthalpy 0.102798 Eh
Thermal correction to Gibbs Free Energy 0.047373 Eh
Sum of electronic and zero-point Energies -1822.735519 Eh
Sum of electronic and thermal Energies -1822.724010 Eh
Sum of electronic and thermal Enthalpies -1822.723066 Eh
Sum of electronic and thermal Free Energies -1822.778490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0641 0.0034 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5550 -76.3248 -83.2886 -0.0007 -2.9284 -0.0149

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