GENERAL INFO

Title: 000200772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 2 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: -1312.95570320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5915 2.8096 1.7403 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9425 -124.9243 -135.1683 -15.0199 -1.0916 5.5956

JOB |

Energies

Energy Value Units
SCF Done: -1312.95576745 Eh
Zero-point correction 0.271655 Eh
Thermal correction to Energy 0.289976 Eh
Thermal correction to Enthalpy 0.290920 Eh
Thermal correction to Gibbs Free Energy 0.224156 Eh
Sum of electronic and zero-point Energies -1312.684113 Eh
Sum of electronic and thermal Energies -1312.665791 Eh
Sum of electronic and thermal Enthalpies -1312.664847 Eh
Sum of electronic and thermal Free Energies -1312.731612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3166 -2.9617 -1.7179 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5471 -127.0862 -135.2595 15.0106 1.3580 5.3613

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