GENERAL INFO

Title: 000128554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3 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: -1294.60611113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8718 0.5890 0.7414 5.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7239 -112.3311 -135.3452 -5.7197 -10.3032 -1.1343

JOB |

Energies

Energy Value Units
SCF Done: -1294.60607512 Eh
Zero-point correction 0.250647 Eh
Thermal correction to Energy 0.269245 Eh
Thermal correction to Enthalpy 0.270189 Eh
Thermal correction to Gibbs Free Energy 0.202900 Eh
Sum of electronic and zero-point Energies -1294.355428 Eh
Sum of electronic and thermal Energies -1294.336830 Eh
Sum of electronic and thermal Enthalpies -1294.335886 Eh
Sum of electronic and thermal Free Energies -1294.403175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8781 0.4928 0.7632 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5689 -112.1958 -135.4114 -5.1534 -10.0435 -1.9656

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