GENERAL INFO

Title: 000241664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4S2
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: -1780.43014703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 10.4506 0.0149 10.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1291 -129.1917 -133.4004 -0.0561 17.3747 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1780.43013791 Eh
Zero-point correction 0.263455 Eh
Thermal correction to Energy 0.285907 Eh
Thermal correction to Enthalpy 0.286851 Eh
Thermal correction to Gibbs Free Energy 0.208385 Eh
Sum of electronic and zero-point Energies -1780.166683 Eh
Sum of electronic and thermal Energies -1780.144231 Eh
Sum of electronic and thermal Enthalpies -1780.143287 Eh
Sum of electronic and thermal Free Energies -1780.221753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -10.4505 0.0104 10.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6347 -132.3155 -131.8957 -0.0500 -17.4512 -0.0265

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