GENERAL INFO

Title: 000191941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1732.50518575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6032 2.2178 -2.2629 10.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1263 -194.8136 -171.8470 -10.4425 2.9049 8.6967

JOB |

Energies

Energy Value Units
SCF Done: -1732.50505711 Eh
Zero-point correction 0.403954 Eh
Thermal correction to Energy 0.433233 Eh
Thermal correction to Enthalpy 0.434177 Eh
Thermal correction to Gibbs Free Energy 0.343557 Eh
Sum of electronic and zero-point Energies -1732.101103 Eh
Sum of electronic and thermal Energies -1732.071824 Eh
Sum of electronic and thermal Enthalpies -1732.070880 Eh
Sum of electronic and thermal Free Energies -1732.161500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0480 3.7989 2.4422 10.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5338 -195.9225 -174.1622 3.0934 2.0780 -11.8656

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