GENERAL INFO

Title: 000281349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O6S
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: -1725.02639689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 -2.5976 -3.2048 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7805 -183.2389 -169.1957 49.0156 19.1230 -9.7569

JOB |

Energies

Energy Value Units
SCF Done: -1725.02639154 Eh
Zero-point correction 0.331515 Eh
Thermal correction to Energy 0.359605 Eh
Thermal correction to Enthalpy 0.360550 Eh
Thermal correction to Gibbs Free Energy 0.269449 Eh
Sum of electronic and zero-point Energies -1724.694877 Eh
Sum of electronic and thermal Energies -1724.666786 Eh
Sum of electronic and thermal Enthalpies -1724.665842 Eh
Sum of electronic and thermal Free Energies -1724.756943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 -4.1867 -0.3478 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7436 -191.9343 -170.2485 43.4156 -13.1594 9.5540

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