GENERAL INFO

Title: 000060667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 O 4 S 2
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: -1847.21065556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 -7.7245 2.2366 8.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9806 -164.7514 -167.6616 -5.4984 -19.7255 6.8225

JOB |

Energies

Energy Value Units
SCF Done: -1847.21056076 Eh
Zero-point correction 0.408320 Eh
Thermal correction to Energy 0.437513 Eh
Thermal correction to Enthalpy 0.438458 Eh
Thermal correction to Gibbs Free Energy 0.345948 Eh
Sum of electronic and zero-point Energies -1846.802241 Eh
Sum of electronic and thermal Energies -1846.773047 Eh
Sum of electronic and thermal Enthalpies -1846.772103 Eh
Sum of electronic and thermal Free Energies -1846.864613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 7.9148 -1.4665 8.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6686 -165.2092 -165.3470 7.0001 20.2010 4.4788

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