GENERAL INFO

Title: 000128547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 5 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: -1652.49225042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 1.7191 -1.0649 2.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6153 -175.1180 -172.9694 -1.6489 -24.5456 -6.4517

JOB |

Energies

Energy Value Units
SCF Done: -1652.49229893 Eh
Zero-point correction 0.379157 Eh
Thermal correction to Energy 0.406911 Eh
Thermal correction to Enthalpy 0.407855 Eh
Thermal correction to Gibbs Free Energy 0.318338 Eh
Sum of electronic and zero-point Energies -1652.113142 Eh
Sum of electronic and thermal Energies -1652.085388 Eh
Sum of electronic and thermal Enthalpies -1652.084444 Eh
Sum of electronic and thermal Free Energies -1652.173961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2204 1.6567 1.1451 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7834 -176.3619 -173.0899 2.3183 -23.7227 6.4064

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