GENERAL INFO

Title: 000002679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 O 6 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: -1768.13966491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1688 2.0812 -3.6179 7.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3780 -168.6666 -196.3801 13.0261 -3.6303 17.6514

JOB |

Energies

Energy Value Units
SCF Done: -1768.13961006 Eh
Zero-point correction 0.430832 Eh
Thermal correction to Energy 0.464369 Eh
Thermal correction to Enthalpy 0.465313 Eh
Thermal correction to Gibbs Free Energy 0.357387 Eh
Sum of electronic and zero-point Energies -1767.708778 Eh
Sum of electronic and thermal Energies -1767.675241 Eh
Sum of electronic and thermal Enthalpies -1767.674297 Eh
Sum of electronic and thermal Free Energies -1767.782223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2311 2.0023 -3.5553 7.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3489 -169.8605 -194.8596 15.0919 -4.1828 19.4766

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