GENERAL INFO

Title: 000223599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2S
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: -1219.45255218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8907 5.2177 3.1829 7.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0373 -130.3079 -117.8043 -9.8903 -0.9273 -11.9394

JOB |

Energies

Energy Value Units
SCF Done: -1219.45251155 Eh
Zero-point correction 0.246592 Eh
Thermal correction to Energy 0.263926 Eh
Thermal correction to Enthalpy 0.264870 Eh
Thermal correction to Gibbs Free Energy 0.199023 Eh
Sum of electronic and zero-point Energies -1219.205920 Eh
Sum of electronic and thermal Energies -1219.188585 Eh
Sum of electronic and thermal Enthalpies -1219.187641 Eh
Sum of electronic and thermal Free Energies -1219.253488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7328 5.4148 3.0913 7.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9434 -129.4728 -117.6482 -8.2483 0.1683 -11.1508

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