GENERAL INFO

Title: 000269584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O2S
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: -1340.07067016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2866 -2.6512 2.6900 5.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4745 -122.4933 -124.0714 2.9599 -7.2600 9.2862

JOB |

Energies

Energy Value Units
SCF Done: -1340.07066055 Eh
Zero-point correction 0.239188 Eh
Thermal correction to Energy 0.258348 Eh
Thermal correction to Enthalpy 0.259292 Eh
Thermal correction to Gibbs Free Energy 0.189152 Eh
Sum of electronic and zero-point Energies -1339.831473 Eh
Sum of electronic and thermal Energies -1339.812313 Eh
Sum of electronic and thermal Enthalpies -1339.811368 Eh
Sum of electronic and thermal Free Energies -1339.881508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2940 2.3875 2.9181 5.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9178 -120.8645 -125.7898 0.2992 7.3997 -8.7933

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