GENERAL INFO

Title: 000034862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 3 S 3
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: -2063.85070210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 1.2704 1.2014 1.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6766 -147.2457 -140.3199 1.7009 12.6929 -10.5640

JOB |

Energies

Energy Value Units
SCF Done: -2063.85067589 Eh
Zero-point correction 0.227601 Eh
Thermal correction to Energy 0.249305 Eh
Thermal correction to Enthalpy 0.250249 Eh
Thermal correction to Gibbs Free Energy 0.174646 Eh
Sum of electronic and zero-point Energies -2063.623075 Eh
Sum of electronic and thermal Energies -2063.601371 Eh
Sum of electronic and thermal Enthalpies -2063.600427 Eh
Sum of electronic and thermal Free Energies -2063.676030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3981 -1.1192 -1.3445 1.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8253 -144.5830 -143.5484 -1.5723 -12.3617 -10.2180

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