GENERAL INFO

Title: 000268546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3S
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: -1318.02762595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9427 1.3409 0.8074 2.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6635 -128.5304 -139.9423 -5.7469 -1.0567 1.1301

JOB |

Energies

Energy Value Units
SCF Done: -1318.02762616 Eh
Zero-point correction 0.291492 Eh
Thermal correction to Energy 0.311906 Eh
Thermal correction to Enthalpy 0.312850 Eh
Thermal correction to Gibbs Free Energy 0.240388 Eh
Sum of electronic and zero-point Energies -1317.736134 Eh
Sum of electronic and thermal Energies -1317.715720 Eh
Sum of electronic and thermal Enthalpies -1317.714776 Eh
Sum of electronic and thermal Free Energies -1317.787239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 -1.4413 0.8533 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0285 -129.1163 -139.7913 -4.9610 1.5860 -1.6747

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