GENERAL INFO

Title: 000152041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1788.05577447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2184 4.1451 -3.0185 5.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4138 -185.3961 -178.9915 -13.7870 -8.5079 -0.3190

JOB |

Energies

Energy Value Units
SCF Done: -1788.05580786 Eh
Zero-point correction 0.425103 Eh
Thermal correction to Energy 0.455226 Eh
Thermal correction to Enthalpy 0.456171 Eh
Thermal correction to Gibbs Free Energy 0.359332 Eh
Sum of electronic and zero-point Energies -1787.630705 Eh
Sum of electronic and thermal Energies -1787.600582 Eh
Sum of electronic and thermal Enthalpies -1787.599637 Eh
Sum of electronic and thermal Free Energies -1787.696476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1490 4.2172 2.6913 5.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9936 -176.5063 -178.9619 14.6619 -9.2699 -1.5938

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