GENERAL INFO

Title: 000298573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18OS
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: -1244.97409828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 2.7790 -0.0001 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1434 -128.1874 -130.4000 4.0629 -7.9146 5.3862

JOB |

Energies

Energy Value Units
SCF Done: -1244.97401729 Eh
Zero-point correction 0.317284 Eh
Thermal correction to Energy 0.336908 Eh
Thermal correction to Enthalpy 0.337852 Eh
Thermal correction to Gibbs Free Energy 0.263073 Eh
Sum of electronic and zero-point Energies -1244.656734 Eh
Sum of electronic and thermal Energies -1244.637109 Eh
Sum of electronic and thermal Enthalpies -1244.636165 Eh
Sum of electronic and thermal Free Energies -1244.710944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 2.7479 -0.1664 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2580 -129.1837 -130.0624 -3.8716 -7.1590 -6.0106

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