GENERAL INFO

Title: 000284440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2S
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: -1318.76687457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -0.5985 -6.5353 6.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4178 -123.8949 -153.9647 -3.8655 -12.5981 1.7698

JOB |

Energies

Energy Value Units
SCF Done: -1318.76691506 Eh
Zero-point correction 0.297300 Eh
Thermal correction to Energy 0.317646 Eh
Thermal correction to Enthalpy 0.318590 Eh
Thermal correction to Gibbs Free Energy 0.245156 Eh
Sum of electronic and zero-point Energies -1318.469615 Eh
Sum of electronic and thermal Energies -1318.449269 Eh
Sum of electronic and thermal Enthalpies -1318.448325 Eh
Sum of electronic and thermal Free Energies -1318.521759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 3.0843 -5.8956 6.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0260 -129.9619 -148.9088 -6.0950 9.8884 9.3090

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