GENERAL INFO

Title: 000247242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N8O3S
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: -1644.74678652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0916 7.9142 5.8421 10.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3737 -194.4917 -132.6893 -2.4334 -22.3386 -8.3539

JOB |

Energies

Energy Value Units
SCF Done: -1644.74685316 Eh
Zero-point correction 0.378064 Eh
Thermal correction to Energy 0.407831 Eh
Thermal correction to Enthalpy 0.408775 Eh
Thermal correction to Gibbs Free Energy 0.313789 Eh
Sum of electronic and zero-point Energies -1644.368789 Eh
Sum of electronic and thermal Energies -1644.339022 Eh
Sum of electronic and thermal Enthalpies -1644.338078 Eh
Sum of electronic and thermal Free Energies -1644.433064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9502 8.9441 -2.3509 10.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5588 -193.6793 -161.7224 -11.4135 -16.5636 -2.9152

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