GENERAL INFO

Title: 000281350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5O5S2
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: -2024.65427073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0495 1.9818 -0.6639 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9289 -177.3285 -168.1567 2.6009 -42.1044 -7.4233

JOB |

Energies

Energy Value Units
SCF Done: -2024.65423581 Eh
Zero-point correction 0.289672 Eh
Thermal correction to Energy 0.317260 Eh
Thermal correction to Enthalpy 0.318205 Eh
Thermal correction to Gibbs Free Energy 0.226734 Eh
Sum of electronic and zero-point Energies -2024.364564 Eh
Sum of electronic and thermal Energies -2024.336975 Eh
Sum of electronic and thermal Enthalpies -2024.336031 Eh
Sum of electronic and thermal Free Energies -2024.427502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3261 1.4753 -0.6521 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9232 -175.2564 -176.6344 -28.3420 -30.9108 2.4529

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