GENERAL INFO

Title: 000133624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 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: -1636.76063572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1986 -4.4083 3.1840 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2125 -179.2954 -199.7541 -12.7386 6.2082 -1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1636.76066117 Eh
Zero-point correction 0.444760 Eh
Thermal correction to Energy 0.474817 Eh
Thermal correction to Enthalpy 0.475761 Eh
Thermal correction to Gibbs Free Energy 0.382531 Eh
Sum of electronic and zero-point Energies -1636.315902 Eh
Sum of electronic and thermal Energies -1636.285845 Eh
Sum of electronic and thermal Enthalpies -1636.284900 Eh
Sum of electronic and thermal Free Energies -1636.378130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8869 -5.1373 -2.1121 5.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2979 -179.7848 -199.6930 10.4816 6.9184 -3.3774

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