GENERAL INFO

Title: 000182850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 5 O 1 S 2
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: -1761.11410720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2427 1.2006 -0.1427 8.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0975 -127.2424 -157.1657 1.6379 -0.1163 3.8310

JOB |

Energies

Energy Value Units
SCF Done: -1761.11407653 Eh
Zero-point correction 0.266029 Eh
Thermal correction to Energy 0.286946 Eh
Thermal correction to Enthalpy 0.287891 Eh
Thermal correction to Gibbs Free Energy 0.214063 Eh
Sum of electronic and zero-point Energies -1760.848047 Eh
Sum of electronic and thermal Energies -1760.827130 Eh
Sum of electronic and thermal Enthalpies -1760.826186 Eh
Sum of electronic and thermal Free Energies -1760.900014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3216 -0.1477 0.3680 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9791 -128.7470 -157.6731 11.7146 -1.6001 2.5438

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