GENERAL INFO

Title: 000147906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108286
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: -1394.32358306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1627 0.1982 -0.2707 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7165 -130.6548 -154.4166 11.3583 1.2438 -4.3851

JOB |

Energies

Energy Value Units
SCF Done: -1394.32359935 Eh
Zero-point correction 0.313911 Eh
Thermal correction to Energy 0.337617 Eh
Thermal correction to Enthalpy 0.338561 Eh
Thermal correction to Gibbs Free Energy 0.255317 Eh
Sum of electronic and zero-point Energies -1394.009689 Eh
Sum of electronic and thermal Energies -1393.985982 Eh
Sum of electronic and thermal Enthalpies -1393.985038 Eh
Sum of electronic and thermal Free Energies -1394.068282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 -0.2216 -0.2564 0.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4643 -129.4153 -154.8668 11.6751 -2.1440 2.6505

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