GENERAL INFO

Title: 000226495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143961
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: -1403.94823363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9836 5.5630 -4.6148 7.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0348 -124.9350 -152.3016 -6.1700 8.8130 -6.4943

JOB |

Energies

Energy Value Units
SCF Done: -1403.94823635 Eh
Zero-point correction 0.259918 Eh
Thermal correction to Energy 0.280544 Eh
Thermal correction to Enthalpy 0.281488 Eh
Thermal correction to Gibbs Free Energy 0.209000 Eh
Sum of electronic and zero-point Energies -1403.688319 Eh
Sum of electronic and thermal Energies -1403.667693 Eh
Sum of electronic and thermal Enthalpies -1403.666749 Eh
Sum of electronic and thermal Free Energies -1403.739237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1690 7.0485 1.3402 7.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2363 -123.0133 -150.7382 8.7152 6.2373 -6.1848

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