GENERAL INFO

Title: 000067216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1333.85609254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 2.7907 1.7433 3.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7504 -133.0410 -142.5315 -9.7520 0.8480 -10.7661

JOB |

Energies

Energy Value Units
SCF Done: -1333.85607000 Eh
Zero-point correction 0.277576 Eh
Thermal correction to Energy 0.297785 Eh
Thermal correction to Enthalpy 0.298730 Eh
Thermal correction to Gibbs Free Energy 0.227836 Eh
Sum of electronic and zero-point Energies -1333.578494 Eh
Sum of electronic and thermal Energies -1333.558285 Eh
Sum of electronic and thermal Enthalpies -1333.557340 Eh
Sum of electronic and thermal Free Energies -1333.628234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4276 2.8823 1.6281 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5557 -132.1539 -141.4815 -10.6180 0.5017 -10.6124

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