GENERAL INFO

Title: 000005136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 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: -1685.79267558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9677 -4.4790 4.2121 6.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8287 -171.4783 -168.9933 20.7845 -0.2293 -14.4586

JOB |

Energies

Energy Value Units
SCF Done: -1685.79261724 Eh
Zero-point correction 0.380343 Eh
Thermal correction to Energy 0.408793 Eh
Thermal correction to Enthalpy 0.409737 Eh
Thermal correction to Gibbs Free Energy 0.316108 Eh
Sum of electronic and zero-point Energies -1685.412274 Eh
Sum of electronic and thermal Energies -1685.383824 Eh
Sum of electronic and thermal Enthalpies -1685.382880 Eh
Sum of electronic and thermal Free Energies -1685.476509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 -3.4338 5.1677 6.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8267 -183.1923 -161.0609 15.9443 -3.8978 -10.4433

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