GENERAL INFO

Title: 000283155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O2S
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: -1266.39447841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2341 0.0251 -0.0839 4.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5548 -123.4446 -110.1333 0.5342 -4.4574 -1.2274

JOB |

Energies

Energy Value Units
SCF Done: -1266.39447341 Eh
Zero-point correction 0.188506 Eh
Thermal correction to Energy 0.205597 Eh
Thermal correction to Enthalpy 0.206542 Eh
Thermal correction to Gibbs Free Energy 0.139434 Eh
Sum of electronic and zero-point Energies -1266.205967 Eh
Sum of electronic and thermal Energies -1266.188876 Eh
Sum of electronic and thermal Enthalpies -1266.187932 Eh
Sum of electronic and thermal Free Energies -1266.255040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2338 -0.0956 -0.0099 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2136 -110.0355 -123.5563 -4.5579 -0.0409 0.0113

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