GENERAL INFO

Title: 000131278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1088.50752955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2607 -3.5978 0.7723 7.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4070 -102.7509 -98.4464 -9.3341 5.9251 1.9075

JOB |

Energies

Energy Value Units
SCF Done: -1088.50729408 Eh
Zero-point correction 0.246396 Eh
Thermal correction to Energy 0.261876 Eh
Thermal correction to Enthalpy 0.262820 Eh
Thermal correction to Gibbs Free Energy 0.205236 Eh
Sum of electronic and zero-point Energies -1088.260898 Eh
Sum of electronic and thermal Energies -1088.245418 Eh
Sum of electronic and thermal Enthalpies -1088.244474 Eh
Sum of electronic and thermal Free Energies -1088.302058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1555 3.8250 0.4666 7.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0979 -104.1721 -98.0957 -9.2946 -4.7089 -1.5098

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