GENERAL INFO

Title: 000127474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 10 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: -2050.37666003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6972 0.4254 -3.8838 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0934 -177.8807 -207.8989 35.0816 -8.7320 5.7188

JOB |

Energies

Energy Value Units
SCF Done: -2050.37664781 Eh
Zero-point correction 0.417275 Eh
Thermal correction to Energy 0.450795 Eh
Thermal correction to Enthalpy 0.451739 Eh
Thermal correction to Gibbs Free Energy 0.350007 Eh
Sum of electronic and zero-point Energies -2049.959373 Eh
Sum of electronic and thermal Energies -2049.925853 Eh
Sum of electronic and thermal Enthalpies -2049.924909 Eh
Sum of electronic and thermal Free Energies -2050.026641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5762 0.5613 -4.0087 6.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5158 -171.4710 -207.8909 30.5481 -11.1152 1.7170

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