GENERAL INFO

Title: 000153701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1394.28804139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -6.0551 4.3493 7.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4923 -134.9502 -144.0266 9.8890 -7.6392 -1.7354

JOB |

Energies

Energy Value Units
SCF Done: -1394.28802016 Eh
Zero-point correction 0.314589 Eh
Thermal correction to Energy 0.337518 Eh
Thermal correction to Enthalpy 0.338462 Eh
Thermal correction to Gibbs Free Energy 0.260086 Eh
Sum of electronic and zero-point Energies -1393.973431 Eh
Sum of electronic and thermal Energies -1393.950502 Eh
Sum of electronic and thermal Enthalpies -1393.949558 Eh
Sum of electronic and thermal Free Energies -1394.027934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7831 -7.1213 1.4658 7.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8780 -133.6539 -143.4934 14.4349 -4.8766 1.2880

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