GENERAL INFO

Title: 000209652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1316.99235547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1815 -4.7866 -0.6285 4.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8483 -109.9035 -133.9181 4.6489 -5.1501 0.3067

JOB |

Energies

Energy Value Units
SCF Done: -1316.99235298 Eh
Zero-point correction 0.281644 Eh
Thermal correction to Energy 0.303087 Eh
Thermal correction to Enthalpy 0.304031 Eh
Thermal correction to Gibbs Free Energy 0.228288 Eh
Sum of electronic and zero-point Energies -1316.710709 Eh
Sum of electronic and thermal Energies -1316.689266 Eh
Sum of electronic and thermal Enthalpies -1316.688322 Eh
Sum of electronic and thermal Free Energies -1316.764065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0972 4.7951 -0.7111 4.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3459 -112.2453 -133.8466 6.0203 5.1830 0.0127

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