GENERAL INFO

Title: 000080537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50666
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: -1403.94250306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0775 -3.0818 1.0940 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3156 -123.6364 -149.2021 8.0309 -9.0149 5.7539

JOB |

Energies

Energy Value Units
SCF Done: -1403.94249408 Eh
Zero-point correction 0.258930 Eh
Thermal correction to Energy 0.279848 Eh
Thermal correction to Enthalpy 0.280792 Eh
Thermal correction to Gibbs Free Energy 0.207067 Eh
Sum of electronic and zero-point Energies -1403.683564 Eh
Sum of electronic and thermal Energies -1403.662646 Eh
Sum of electronic and thermal Enthalpies -1403.661702 Eh
Sum of electronic and thermal Free Energies -1403.735427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0480 -3.0360 1.4193 9.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4586 -122.9074 -149.8571 6.0675 -7.2328 5.8054

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