GENERAL INFO

Title: 000227380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143252
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: -1404.00646226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7846 1.3152 5.7932 6.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7414 -136.4429 -154.1869 -4.4748 -5.8199 -6.8515

JOB |

Energies

Energy Value Units
SCF Done: -1404.00645394 Eh
Zero-point correction 0.261812 Eh
Thermal correction to Energy 0.281200 Eh
Thermal correction to Enthalpy 0.282144 Eh
Thermal correction to Gibbs Free Energy 0.209469 Eh
Sum of electronic and zero-point Energies -1403.744642 Eh
Sum of electronic and thermal Energies -1403.725254 Eh
Sum of electronic and thermal Enthalpies -1403.724310 Eh
Sum of electronic and thermal Free Energies -1403.796985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0524 4.9706 -3.5582 6.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7746 -140.2162 -144.8905 -8.5978 9.5009 9.4306

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