GENERAL INFO

Title: 000117153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 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: -1403.94130054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2626 2.8915 -0.6680 11.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0797 -137.2196 -143.3479 16.0623 3.1321 -9.2823

JOB |

Energies

Energy Value Units
SCF Done: -1403.94124537 Eh
Zero-point correction 0.259195 Eh
Thermal correction to Energy 0.280029 Eh
Thermal correction to Enthalpy 0.280973 Eh
Thermal correction to Gibbs Free Energy 0.207439 Eh
Sum of electronic and zero-point Energies -1403.682050 Eh
Sum of electronic and thermal Energies -1403.661216 Eh
Sum of electronic and thermal Enthalpies -1403.660272 Eh
Sum of electronic and thermal Free Energies -1403.733806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2957 2.5065 1.3285 11.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9473 -129.1439 -150.7672 10.0877 10.5071 -0.7499

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