GENERAL INFO

Title: 000279827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O8S
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: -1877.96942514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1555 -2.8703 0.6496 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8360 -159.3324 -187.9040 7.4798 -28.4125 3.1315

JOB |

Energies

Energy Value Units
SCF Done: -1877.96932814 Eh
Zero-point correction 0.393462 Eh
Thermal correction to Energy 0.423808 Eh
Thermal correction to Enthalpy 0.424752 Eh
Thermal correction to Gibbs Free Energy 0.327745 Eh
Sum of electronic and zero-point Energies -1877.575866 Eh
Sum of electronic and thermal Energies -1877.545520 Eh
Sum of electronic and thermal Enthalpies -1877.544576 Eh
Sum of electronic and thermal Free Energies -1877.641583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 -2.8675 1.0039 3.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4557 -160.2381 -186.5210 9.5211 -28.5038 2.2797

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