GENERAL INFO

Title: 000284379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2S
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: -1296.77588436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2310 6.5083 0.8379 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3972 -140.3908 -143.7841 -16.0194 -5.7373 -2.8535

JOB |

Energies

Energy Value Units
SCF Done: -1296.77585989 Eh
Zero-point correction 0.283527 Eh
Thermal correction to Energy 0.301676 Eh
Thermal correction to Enthalpy 0.302620 Eh
Thermal correction to Gibbs Free Energy 0.236961 Eh
Sum of electronic and zero-point Energies -1296.492333 Eh
Sum of electronic and thermal Energies -1296.474184 Eh
Sum of electronic and thermal Enthalpies -1296.473240 Eh
Sum of electronic and thermal Free Energies -1296.538899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3864 6.4558 -0.5955 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1592 -137.9419 -143.4972 15.2428 -5.3171 2.5477

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