GENERAL INFO

Title: 000299237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NOS
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: -1183.74257561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3842 -1.3856 -2.9953 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6221 -109.7068 -134.4569 -8.7673 -12.9624 1.9071

JOB |

Energies

Energy Value Units
SCF Done: -1183.74257191 Eh
Zero-point correction 0.273658 Eh
Thermal correction to Energy 0.291339 Eh
Thermal correction to Enthalpy 0.292283 Eh
Thermal correction to Gibbs Free Energy 0.226467 Eh
Sum of electronic and zero-point Energies -1183.468914 Eh
Sum of electronic and thermal Energies -1183.451233 Eh
Sum of electronic and thermal Enthalpies -1183.450289 Eh
Sum of electronic and thermal Free Energies -1183.516105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 -2.0911 -2.6320 3.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1975 -109.5620 -132.5198 -11.3050 -11.2086 -3.0193

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