GENERAL INFO

Title: 000280863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4O3S2
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: -1894.02850650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0705 -5.4166 2.0588 5.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5605 -160.0483 -172.7468 -6.4271 -27.0176 4.6192

JOB |

Energies

Energy Value Units
SCF Done: -1894.02848749 Eh
Zero-point correction 0.259320 Eh
Thermal correction to Energy 0.281953 Eh
Thermal correction to Enthalpy 0.282897 Eh
Thermal correction to Gibbs Free Energy 0.203177 Eh
Sum of electronic and zero-point Energies -1893.769168 Eh
Sum of electronic and thermal Energies -1893.746534 Eh
Sum of electronic and thermal Enthalpies -1893.745590 Eh
Sum of electronic and thermal Free Energies -1893.825310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8956 5.5408 -1.7955 5.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9653 -161.1320 -171.8196 9.3944 25.8723 5.0774

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