GENERAL INFO

Title: 000151286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 O 5 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: -1693.06990888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7281 2.0482 -3.1688 5.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6826 -183.9862 -178.1223 5.0713 -4.6418 12.8111

JOB |

Energies

Energy Value Units
SCF Done: -1693.06977354 Eh
Zero-point correction 0.433158 Eh
Thermal correction to Energy 0.462391 Eh
Thermal correction to Enthalpy 0.463335 Eh
Thermal correction to Gibbs Free Energy 0.370404 Eh
Sum of electronic and zero-point Energies -1692.636616 Eh
Sum of electronic and thermal Energies -1692.607383 Eh
Sum of electronic and thermal Enthalpies -1692.606439 Eh
Sum of electronic and thermal Free Energies -1692.699370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4784 -4.0162 -2.4215 5.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1582 -187.0422 -174.6604 -8.5185 0.5369 -13.5953

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