GENERAL INFO

Title: 000132859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1861.35999079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 7.2562 -1.1985 7.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2733 -176.1441 -190.7684 -33.9242 23.0968 2.1993

JOB |

Energies

Energy Value Units
SCF Done: -1861.35999602 Eh
Zero-point correction 0.454918 Eh
Thermal correction to Energy 0.488531 Eh
Thermal correction to Enthalpy 0.489475 Eh
Thermal correction to Gibbs Free Energy 0.383948 Eh
Sum of electronic and zero-point Energies -1860.905078 Eh
Sum of electronic and thermal Energies -1860.871465 Eh
Sum of electronic and thermal Enthalpies -1860.870521 Eh
Sum of electronic and thermal Free Energies -1860.976048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 7.2336 -1.2746 7.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2173 -173.3547 -191.2222 -30.5427 23.5806 1.1880

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