GENERAL INFO

Title: 000264076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3S
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: -1403.92048344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4115 -1.0647 2.8203 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9373 -151.9242 -145.1882 -0.4240 1.6965 -4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1403.92045619 Eh
Zero-point correction 0.255664 Eh
Thermal correction to Energy 0.277367 Eh
Thermal correction to Enthalpy 0.278311 Eh
Thermal correction to Gibbs Free Energy 0.200824 Eh
Sum of electronic and zero-point Energies -1403.664792 Eh
Sum of electronic and thermal Energies -1403.643089 Eh
Sum of electronic and thermal Enthalpies -1403.642145 Eh
Sum of electronic and thermal Free Energies -1403.719632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3840 -1.8514 -2.3837 3.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9518 -148.5416 -147.3720 -2.0148 2.5504 6.2475

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