GENERAL INFO

Title: 000188407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 5 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: -1823.25802278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6723 -2.1008 -0.3661 4.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5400 -174.7174 -187.3918 -23.8437 1.9399 -8.2687

JOB |

Energies

Energy Value Units
SCF Done: -1823.25795177 Eh
Zero-point correction 0.448532 Eh
Thermal correction to Energy 0.479046 Eh
Thermal correction to Enthalpy 0.479990 Eh
Thermal correction to Gibbs Free Energy 0.385668 Eh
Sum of electronic and zero-point Energies -1822.809420 Eh
Sum of electronic and thermal Energies -1822.778906 Eh
Sum of electronic and thermal Enthalpies -1822.777961 Eh
Sum of electronic and thermal Free Energies -1822.872284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6267 3.3339 -0.1328 4.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9016 -192.7083 -185.8196 16.9547 -7.3234 -5.4971

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