GENERAL INFO

Title: 000065815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 6 O 4 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: -1688.04285209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4511 1.8001 -6.0583 7.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2682 -183.1112 -168.7440 -13.4303 -5.9936 -17.4608

JOB |

Energies

Energy Value Units
SCF Done: -1688.04283938 Eh
Zero-point correction 0.414829 Eh
Thermal correction to Energy 0.442709 Eh
Thermal correction to Enthalpy 0.443653 Eh
Thermal correction to Gibbs Free Energy 0.351341 Eh
Sum of electronic and zero-point Energies -1687.628011 Eh
Sum of electronic and thermal Energies -1687.600131 Eh
Sum of electronic and thermal Enthalpies -1687.599187 Eh
Sum of electronic and thermal Free Energies -1687.691498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0567 3.6695 -5.4623 7.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4239 -170.8678 -179.1081 -8.5515 -11.3200 -18.4693

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