GENERAL INFO

Title: 000095071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 6 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: -1468.29563978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -3.2028 0.0021 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0924 -194.0149 -129.3971 -0.0663 -14.4454 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1468.29565615 Eh
Zero-point correction 0.312640 Eh
Thermal correction to Energy 0.335927 Eh
Thermal correction to Enthalpy 0.336872 Eh
Thermal correction to Gibbs Free Energy 0.256707 Eh
Sum of electronic and zero-point Energies -1467.983016 Eh
Sum of electronic and thermal Energies -1467.959729 Eh
Sum of electronic and thermal Enthalpies -1467.958785 Eh
Sum of electronic and thermal Free Energies -1468.038949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.2027 0.0016 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4843 -194.4370 -130.0043 0.0104 14.1925 0.0160

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