GENERAL INFO

Title: 000230552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O4S2
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: -1818.23691347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1333 -2.8232 -2.4643 5.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0475 -147.7421 -167.9390 -9.6778 37.4893 5.9369

JOB |

Energies

Energy Value Units
SCF Done: -1818.23690222 Eh
Zero-point correction 0.263289 Eh
Thermal correction to Energy 0.286052 Eh
Thermal correction to Enthalpy 0.286996 Eh
Thermal correction to Gibbs Free Energy 0.206853 Eh
Sum of electronic and zero-point Energies -1817.973614 Eh
Sum of electronic and thermal Energies -1817.950851 Eh
Sum of electronic and thermal Enthalpies -1817.949906 Eh
Sum of electronic and thermal Free Energies -1818.030049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3151 -3.0541 1.7837 5.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2059 -156.7596 -153.4521 32.8173 23.8779 -10.9864

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