GENERAL INFO

Title: 000067065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 4 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: -1369.74887033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7835 4.9841 -1.1334 8.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0509 -120.0938 -141.1663 -3.4657 13.6090 10.3634

JOB |

Energies

Energy Value Units
SCF Done: -1369.74881561 Eh
Zero-point correction 0.253537 Eh
Thermal correction to Energy 0.273703 Eh
Thermal correction to Enthalpy 0.274648 Eh
Thermal correction to Gibbs Free Energy 0.203492 Eh
Sum of electronic and zero-point Energies -1369.495278 Eh
Sum of electronic and thermal Energies -1369.475112 Eh
Sum of electronic and thermal Enthalpies -1369.474168 Eh
Sum of electronic and thermal Free Energies -1369.545324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0681 4.4858 1.4364 8.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5624 -117.7650 -142.3937 -1.1330 13.9165 -8.4050

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