GENERAL INFO

Title: 000155745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1506.61941994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3601 -3.0279 -2.4775 5.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9633 -159.6349 -163.3037 23.6912 -4.6687 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -1506.61941044 Eh
Zero-point correction 0.447643 Eh
Thermal correction to Energy 0.474120 Eh
Thermal correction to Enthalpy 0.475064 Eh
Thermal correction to Gibbs Free Energy 0.388895 Eh
Sum of electronic and zero-point Energies -1506.171767 Eh
Sum of electronic and thermal Energies -1506.145291 Eh
Sum of electronic and thermal Enthalpies -1506.144346 Eh
Sum of electronic and thermal Free Energies -1506.230515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2300 -3.1890 -2.4995 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1245 -159.2104 -163.3584 21.6685 -7.1739 -1.4953

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