GENERAL INFO

Title: 000274746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O4S
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: -1513.69746436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 0.5682 3.1962 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5087 -153.5514 -142.9638 4.5773 14.3836 -13.9263

JOB |

Energies

Energy Value Units
SCF Done: -1513.69741247 Eh
Zero-point correction 0.289678 Eh
Thermal correction to Energy 0.311063 Eh
Thermal correction to Enthalpy 0.312007 Eh
Thermal correction to Gibbs Free Energy 0.236914 Eh
Sum of electronic and zero-point Energies -1513.407734 Eh
Sum of electronic and thermal Energies -1513.386350 Eh
Sum of electronic and thermal Enthalpies -1513.385406 Eh
Sum of electronic and thermal Free Energies -1513.460499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 -0.3491 -3.2177 3.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1298 -145.2461 -150.3580 -0.6483 15.3487 14.5868

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