GENERAL INFO

Title: 000272192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2S
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: -1357.99348873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 4.8691 -2.4876 5.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5035 -146.0876 -138.9756 12.0746 -2.4928 4.4012

JOB |

Energies

Energy Value Units
SCF Done: -1357.99348619 Eh
Zero-point correction 0.325202 Eh
Thermal correction to Energy 0.346490 Eh
Thermal correction to Enthalpy 0.347435 Eh
Thermal correction to Gibbs Free Energy 0.272046 Eh
Sum of electronic and zero-point Energies -1357.668284 Eh
Sum of electronic and thermal Energies -1357.646996 Eh
Sum of electronic and thermal Enthalpies -1357.646052 Eh
Sum of electronic and thermal Free Energies -1357.721440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1528 -4.7417 -2.5778 5.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8536 -147.3261 -139.0839 9.5365 2.1161 -4.4730

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