GENERAL INFO

Title: 000194343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 7 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: -1764.76324405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1615 1.3014 0.0339 7.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4564 -159.2123 -171.9060 9.0397 7.8183 7.9649

JOB |

Energies

Energy Value Units
SCF Done: -1764.76315703 Eh
Zero-point correction 0.382739 Eh
Thermal correction to Energy 0.412397 Eh
Thermal correction to Enthalpy 0.413341 Eh
Thermal correction to Gibbs Free Energy 0.317952 Eh
Sum of electronic and zero-point Energies -1764.380418 Eh
Sum of electronic and thermal Energies -1764.350760 Eh
Sum of electronic and thermal Enthalpies -1764.349816 Eh
Sum of electronic and thermal Free Energies -1764.445205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5581 3.1583 -0.0192 7.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3631 -157.8413 -171.0401 1.5195 6.2090 10.6866

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