GENERAL INFO

Title: 000066926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2 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: -2133.49721913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0650 -4.6042 -3.6193 5.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0611 -138.7150 -133.9629 4.3274 -2.4369 1.1608

JOB |

Energies

Energy Value Units
SCF Done: -2133.49713721 Eh
Zero-point correction 0.265337 Eh
Thermal correction to Energy 0.287310 Eh
Thermal correction to Enthalpy 0.288255 Eh
Thermal correction to Gibbs Free Energy 0.209202 Eh
Sum of electronic and zero-point Energies -2133.231800 Eh
Sum of electronic and thermal Energies -2133.209827 Eh
Sum of electronic and thermal Enthalpies -2133.208883 Eh
Sum of electronic and thermal Free Energies -2133.287935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 3.3655 -3.2303 5.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6312 -126.7764 -133.8148 10.6278 4.4708 -1.5679

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