GENERAL INFO

Title: 000270442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O6S
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: -1393.39888568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6192 -3.7381 2.2030 7.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4097 -140.6579 -130.5820 5.2172 0.2955 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -1393.39889967 Eh
Zero-point correction 0.321923 Eh
Thermal correction to Energy 0.344787 Eh
Thermal correction to Enthalpy 0.345732 Eh
Thermal correction to Gibbs Free Energy 0.267447 Eh
Sum of electronic and zero-point Energies -1393.076977 Eh
Sum of electronic and thermal Energies -1393.054112 Eh
Sum of electronic and thermal Enthalpies -1393.053168 Eh
Sum of electronic and thermal Free Energies -1393.131453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6213 4.2208 0.9938 7.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1361 -139.3580 -130.9711 6.1356 -2.1774 1.8823

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