GENERAL INFO

Title: 000298578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O2S
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: -1362.85684335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 -0.6984 -3.0022 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1395 -141.3058 -160.6291 3.4037 4.4148 -5.8883

JOB |

Energies

Energy Value Units
SCF Done: -1362.85679828 Eh
Zero-point correction 0.412085 Eh
Thermal correction to Energy 0.437697 Eh
Thermal correction to Enthalpy 0.438642 Eh
Thermal correction to Gibbs Free Energy 0.353873 Eh
Sum of electronic and zero-point Energies -1362.444714 Eh
Sum of electronic and thermal Energies -1362.419101 Eh
Sum of electronic and thermal Enthalpies -1362.418157 Eh
Sum of electronic and thermal Free Energies -1362.502925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -0.6115 -2.9867 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5120 -140.4782 -160.3206 3.5536 4.8579 -4.6643

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