GENERAL INFO

Title: 000164302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 O 8 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: -2048.64689448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1829 0.9042 -4.7292 9.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4007 -174.0568 -206.6253 -39.2986 15.7475 -9.8069

JOB |

Energies

Energy Value Units
SCF Done: -2048.64681195 Eh
Zero-point correction 0.448657 Eh
Thermal correction to Energy 0.484678 Eh
Thermal correction to Enthalpy 0.485622 Eh
Thermal correction to Gibbs Free Energy 0.374830 Eh
Sum of electronic and zero-point Energies -2048.198155 Eh
Sum of electronic and thermal Energies -2048.162134 Eh
Sum of electronic and thermal Enthalpies -2048.161190 Eh
Sum of electronic and thermal Free Energies -2048.271982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1270 3.3626 3.5762 9.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5501 -190.1981 -206.5360 54.3377 3.5008 7.7534

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