GENERAL INFO

Title: 000287371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.46986605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3228 0.5462 0.1096 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9155 -100.0676 -124.2003 11.8724 -0.8482 -1.7351

JOB |

Energies

Energy Value Units
SCF Done: -1181.46988107 Eh
Zero-point correction 0.240755 Eh
Thermal correction to Energy 0.258221 Eh
Thermal correction to Enthalpy 0.259165 Eh
Thermal correction to Gibbs Free Energy 0.192556 Eh
Sum of electronic and zero-point Energies -1181.229126 Eh
Sum of electronic and thermal Energies -1181.211660 Eh
Sum of electronic and thermal Enthalpies -1181.210716 Eh
Sum of electronic and thermal Free Energies -1181.277325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3108 -0.6784 0.0330 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3356 -100.3727 -124.3474 13.0273 0.0991 0.0007

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