GENERAL INFO

Title: 000132160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 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: -2107.61639796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2293 -3.0296 -4.0748 10.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6145 -233.5898 -178.2335 -9.2557 5.1882 1.7930

JOB |

Energies

Energy Value Units
SCF Done: -2107.61648316 Eh
Zero-point correction 0.422928 Eh
Thermal correction to Energy 0.454981 Eh
Thermal correction to Enthalpy 0.455925 Eh
Thermal correction to Gibbs Free Energy 0.357650 Eh
Sum of electronic and zero-point Energies -2107.193555 Eh
Sum of electronic and thermal Energies -2107.161502 Eh
Sum of electronic and thermal Enthalpies -2107.160558 Eh
Sum of electronic and thermal Free Energies -2107.258833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2620 10.1083 2.9550 10.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8750 -215.1368 -180.7382 -15.7195 -1.0281 9.4754

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