GENERAL INFO

Title: 000194668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -1477.48799401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0080 -2.8594 -0.7900 4.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9917 -109.6972 -119.1392 -19.0336 1.3390 5.5115

JOB |

Energies

Energy Value Units
SCF Done: -1477.48796571 Eh
Zero-point correction 0.210977 Eh
Thermal correction to Energy 0.229499 Eh
Thermal correction to Enthalpy 0.230443 Eh
Thermal correction to Gibbs Free Energy 0.158502 Eh
Sum of electronic and zero-point Energies -1477.276989 Eh
Sum of electronic and thermal Energies -1477.258467 Eh
Sum of electronic and thermal Enthalpies -1477.257523 Eh
Sum of electronic and thermal Free Energies -1477.329464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2762 -2.5655 -0.7323 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2095 -111.9209 -118.2586 -19.3175 0.9542 4.8651

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