GENERAL INFO

Title: 000077768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 S 1
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: -1168.38199094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3450 0.5186 2.8914 5.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4656 -107.4606 -115.7371 -1.2789 -12.6710 -3.3473

JOB |

Energies

Energy Value Units
SCF Done: -1168.38196380 Eh
Zero-point correction 0.324837 Eh
Thermal correction to Energy 0.345849 Eh
Thermal correction to Enthalpy 0.346793 Eh
Thermal correction to Gibbs Free Energy 0.270682 Eh
Sum of electronic and zero-point Energies -1168.057127 Eh
Sum of electronic and thermal Energies -1168.036115 Eh
Sum of electronic and thermal Enthalpies -1168.035170 Eh
Sum of electronic and thermal Free Energies -1168.111281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3140 0.1023 -2.9819 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2833 -107.3446 -116.3887 0.7388 12.8885 -1.4418

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