GENERAL INFO

Title: 000227987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O3S
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: -1395.11430790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9436 3.8858 1.2080 5.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4983 -146.0225 -143.2738 -11.9887 -6.1633 -1.5030

JOB |

Energies

Energy Value Units
SCF Done: -1395.11411935 Eh
Zero-point correction 0.322629 Eh
Thermal correction to Energy 0.344347 Eh
Thermal correction to Enthalpy 0.345292 Eh
Thermal correction to Gibbs Free Energy 0.267166 Eh
Sum of electronic and zero-point Energies -1394.791490 Eh
Sum of electronic and thermal Energies -1394.769772 Eh
Sum of electronic and thermal Enthalpies -1394.768828 Eh
Sum of electronic and thermal Free Energies -1394.846953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5165 3.4165 -1.0802 5.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3453 -147.8756 -143.3843 6.7774 -5.0100 2.3125

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