GENERAL INFO

Title: 000128537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 4 O 2 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: -1585.12232164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0737 -3.9135 -1.0802 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5396 -174.4549 -176.5747 19.8998 -12.5688 2.0685

JOB |

Energies

Energy Value Units
SCF Done: -1585.12225898 Eh
Zero-point correction 0.503354 Eh
Thermal correction to Energy 0.531783 Eh
Thermal correction to Enthalpy 0.532727 Eh
Thermal correction to Gibbs Free Energy 0.443920 Eh
Sum of electronic and zero-point Energies -1584.618905 Eh
Sum of electronic and thermal Energies -1584.590476 Eh
Sum of electronic and thermal Enthalpies -1584.589532 Eh
Sum of electronic and thermal Free Energies -1584.678339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0844 -3.9177 -1.0234 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4703 -172.7821 -175.2333 17.3140 -14.8022 -0.4675

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