GENERAL INFO

Title: 000216260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3S2
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: -1627.66537326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8338 5.1367 -2.2772 6.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9915 -129.4516 -129.2192 -8.1215 20.0441 6.6914

JOB |

Energies

Energy Value Units
SCF Done: -1627.66539736 Eh
Zero-point correction 0.219383 Eh
Thermal correction to Energy 0.239303 Eh
Thermal correction to Enthalpy 0.240247 Eh
Thermal correction to Gibbs Free Energy 0.168272 Eh
Sum of electronic and zero-point Energies -1627.446015 Eh
Sum of electronic and thermal Energies -1627.426095 Eh
Sum of electronic and thermal Enthalpies -1627.425151 Eh
Sum of electronic and thermal Free Energies -1627.497125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7659 2.2203 -5.1982 6.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5864 -130.7330 -130.9398 18.6134 -9.4519 7.2092

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