GENERAL INFO

Title: 000251580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2S
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: -1295.55088951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2722 -6.3386 1.4282 7.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7372 -130.8891 -127.5970 -16.9529 -0.2560 7.3192

JOB |

Energies

Energy Value Units
SCF Done: -1295.55082292 Eh
Zero-point correction 0.258138 Eh
Thermal correction to Energy 0.276492 Eh
Thermal correction to Enthalpy 0.277437 Eh
Thermal correction to Gibbs Free Energy 0.209421 Eh
Sum of electronic and zero-point Energies -1295.292685 Eh
Sum of electronic and thermal Energies -1295.274330 Eh
Sum of electronic and thermal Enthalpies -1295.273386 Eh
Sum of electronic and thermal Free Energies -1295.341402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2526 6.4173 1.0790 7.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0724 -130.3570 -126.9620 -15.4715 1.7358 -6.4030

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