GENERAL INFO

Title: 000252774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3S
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: -1217.29701251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 2.0351 3.0077 3.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3448 -113.9144 -116.4173 16.7503 -18.5664 1.4262

JOB |

Energies

Energy Value Units
SCF Done: -1217.29697084 Eh
Zero-point correction 0.216349 Eh
Thermal correction to Energy 0.233393 Eh
Thermal correction to Enthalpy 0.234338 Eh
Thermal correction to Gibbs Free Energy 0.170267 Eh
Sum of electronic and zero-point Energies -1217.080622 Eh
Sum of electronic and thermal Energies -1217.063577 Eh
Sum of electronic and thermal Enthalpies -1217.062633 Eh
Sum of electronic and thermal Free Energies -1217.126704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 -1.5952 3.2576 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5273 -112.2755 -117.1193 17.9622 16.1901 -0.9116

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