GENERAL INFO

Title: 000157972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -1672.59235790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9116 -3.9450 -4.2970 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7232 -143.6912 -167.3681 5.9425 -1.6834 1.8787

JOB |

Energies

Energy Value Units
SCF Done: -1672.59215406 Eh
Zero-point correction 0.381421 Eh
Thermal correction to Energy 0.409452 Eh
Thermal correction to Enthalpy 0.410396 Eh
Thermal correction to Gibbs Free Energy 0.319537 Eh
Sum of electronic and zero-point Energies -1672.210733 Eh
Sum of electronic and thermal Energies -1672.182702 Eh
Sum of electronic and thermal Enthalpies -1672.181758 Eh
Sum of electronic and thermal Free Energies -1672.272617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0974 1.8090 5.5127 5.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2537 -148.3778 -161.0327 -7.2243 0.3476 10.6213

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