GENERAL INFO

Title: 000274342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O4S
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: -1775.86395573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2725 -0.1116 -1.1058 1.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8392 -174.9602 -210.5083 -3.7393 -0.4273 -1.8732

JOB |

Energies

Energy Value Units
SCF Done: -1775.86378534 Eh
Zero-point correction 0.393843 Eh
Thermal correction to Energy 0.422116 Eh
Thermal correction to Enthalpy 0.423061 Eh
Thermal correction to Gibbs Free Energy 0.333454 Eh
Sum of electronic and zero-point Energies -1775.469942 Eh
Sum of electronic and thermal Energies -1775.441669 Eh
Sum of electronic and thermal Enthalpies -1775.440725 Eh
Sum of electronic and thermal Free Energies -1775.530331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 0.0252 -1.1056 1.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4029 -175.2983 -210.9661 2.2060 0.4603 -0.0690

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