GENERAL INFO

Title: 000267798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6O6S
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: -1758.36796364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7153 -3.1267 3.1030 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2739 -179.3469 -172.0160 34.2625 13.9814 -6.2430

JOB |

Energies

Energy Value Units
SCF Done: -1758.36786054 Eh
Zero-point correction 0.337186 Eh
Thermal correction to Energy 0.365521 Eh
Thermal correction to Enthalpy 0.366465 Eh
Thermal correction to Gibbs Free Energy 0.273004 Eh
Sum of electronic and zero-point Energies -1758.030675 Eh
Sum of electronic and thermal Energies -1758.002340 Eh
Sum of electronic and thermal Enthalpies -1758.001395 Eh
Sum of electronic and thermal Free Energies -1758.094857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 -3.6127 -2.4133 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4043 -177.8755 -173.5327 -31.7862 19.0415 7.1781

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