GENERAL INFO

Title: 000053049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3 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: -1295.93223033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6149 -3.9484 -0.9958 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1586 -124.1968 -130.7834 5.4429 0.7101 -0.7416

JOB |

Energies

Energy Value Units
SCF Done: -1295.93218489 Eh
Zero-point correction 0.272706 Eh
Thermal correction to Energy 0.292735 Eh
Thermal correction to Enthalpy 0.293679 Eh
Thermal correction to Gibbs Free Energy 0.222875 Eh
Sum of electronic and zero-point Energies -1295.659478 Eh
Sum of electronic and thermal Energies -1295.639450 Eh
Sum of electronic and thermal Enthalpies -1295.638506 Eh
Sum of electronic and thermal Free Energies -1295.709309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5208 -4.1244 -0.2222 4.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4788 -123.5707 -130.3145 7.0988 -1.2691 -2.1730

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