GENERAL INFO

Title: 000240650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4S2
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: -1602.90722098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9015 -4.6685 1.6100 5.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0862 -142.3163 -132.5177 4.2409 -11.1155 -3.9665

JOB |

Energies

Energy Value Units
SCF Done: -1602.90712319 Eh
Zero-point correction 0.305850 Eh
Thermal correction to Energy 0.327929 Eh
Thermal correction to Enthalpy 0.328873 Eh
Thermal correction to Gibbs Free Energy 0.253690 Eh
Sum of electronic and zero-point Energies -1602.601274 Eh
Sum of electronic and thermal Energies -1602.579195 Eh
Sum of electronic and thermal Enthalpies -1602.578250 Eh
Sum of electronic and thermal Free Energies -1602.653433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8253 2.3688 -1.9752 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9531 -140.1116 -129.6809 4.1239 11.9947 3.2742

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