GENERAL INFO

Title: 000034592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1 S 1
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: -1238.99645494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5469 -2.5173 -2.9499 9.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9384 -128.7009 -124.5132 20.1287 10.2370 -10.3393

JOB |

Energies

Energy Value Units
SCF Done: -1238.99645372 Eh
Zero-point correction 0.291806 Eh
Thermal correction to Energy 0.309270 Eh
Thermal correction to Enthalpy 0.310214 Eh
Thermal correction to Gibbs Free Energy 0.246229 Eh
Sum of electronic and zero-point Energies -1238.704648 Eh
Sum of electronic and thermal Energies -1238.687184 Eh
Sum of electronic and thermal Enthalpies -1238.686240 Eh
Sum of electronic and thermal Free Energies -1238.750225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8681 -7.3513 -3.2167 9.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9907 -153.0017 -125.9055 9.5451 0.9899 -15.1492

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