GENERAL INFO

Title: 000087190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 4 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: -1724.70971793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3260 -7.1634 -8.5711 11.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5931 -131.1396 -145.6406 -11.0954 -1.2804 -12.3882

JOB |

Energies

Energy Value Units
SCF Done: -1724.70975617 Eh
Zero-point correction 0.240575 Eh
Thermal correction to Energy 0.262308 Eh
Thermal correction to Enthalpy 0.263252 Eh
Thermal correction to Gibbs Free Energy 0.190463 Eh
Sum of electronic and zero-point Energies -1724.469182 Eh
Sum of electronic and thermal Energies -1724.447448 Eh
Sum of electronic and thermal Enthalpies -1724.446504 Eh
Sum of electronic and thermal Free Energies -1724.519293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 4.0079 -10.4203 11.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4134 -124.6126 -150.2465 -9.1291 2.6848 4.3695

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