GENERAL INFO

Title: 000106349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84501
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: -1369.75426957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4361 5.9835 1.1309 8.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8437 -118.6667 -142.2920 12.8977 7.0833 1.3088

JOB |

Energies

Energy Value Units
SCF Done: -1369.75427899 Eh
Zero-point correction 0.254795 Eh
Thermal correction to Energy 0.274405 Eh
Thermal correction to Enthalpy 0.275349 Eh
Thermal correction to Gibbs Free Energy 0.206224 Eh
Sum of electronic and zero-point Energies -1369.499484 Eh
Sum of electronic and thermal Energies -1369.479874 Eh
Sum of electronic and thermal Enthalpies -1369.478930 Eh
Sum of electronic and thermal Free Energies -1369.548055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7400 5.7245 0.9547 8.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0078 -116.1317 -142.5465 10.2631 6.3324 0.5378

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