GENERAL INFO

Title: 000086443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 6 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: -1725.11532861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1021 -0.8358 -6.3936 7.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6895 -148.4312 -177.8045 -10.1812 5.7724 -3.2388

JOB |

Energies

Energy Value Units
SCF Done: -1725.11528728 Eh
Zero-point correction 0.336359 Eh
Thermal correction to Energy 0.362199 Eh
Thermal correction to Enthalpy 0.363143 Eh
Thermal correction to Gibbs Free Energy 0.277714 Eh
Sum of electronic and zero-point Energies -1724.778928 Eh
Sum of electronic and thermal Energies -1724.753088 Eh
Sum of electronic and thermal Enthalpies -1724.752144 Eh
Sum of electronic and thermal Free Energies -1724.837573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8841 -0.0112 -6.5814 7.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2286 -148.8767 -178.0351 -10.4244 -3.1951 0.0486

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