GENERAL INFO

Title: 000177355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 7 S 1
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: -1724.17019932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8070 -1.3402 5.1390 9.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1253 -150.9470 -174.6931 18.6038 -7.2307 -3.5281

JOB |

Energies

Energy Value Units
SCF Done: -1724.17017668 Eh
Zero-point correction 0.329179 Eh
Thermal correction to Energy 0.357589 Eh
Thermal correction to Enthalpy 0.358533 Eh
Thermal correction to Gibbs Free Energy 0.267294 Eh
Sum of electronic and zero-point Energies -1723.840997 Eh
Sum of electronic and thermal Energies -1723.812587 Eh
Sum of electronic and thermal Enthalpies -1723.811643 Eh
Sum of electronic and thermal Free Energies -1723.902883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7680 0.6377 -5.3295 9.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0904 -149.3541 -174.6377 -18.6388 7.5758 -5.0801

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