GENERAL INFO

Title: 000051245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 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: -1447.46465631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4918 0.1943 -1.0713 6.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1309 -139.7987 -169.4922 -2.5535 -0.7701 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -1447.46455917 Eh
Zero-point correction 0.414808 Eh
Thermal correction to Energy 0.440106 Eh
Thermal correction to Enthalpy 0.441051 Eh
Thermal correction to Gibbs Free Energy 0.357773 Eh
Sum of electronic and zero-point Energies -1447.049751 Eh
Sum of electronic and thermal Energies -1447.024453 Eh
Sum of electronic and thermal Enthalpies -1447.023509 Eh
Sum of electronic and thermal Free Energies -1447.106786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3261 -1.7426 0.5031 6.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6731 -142.2011 -169.4082 6.5069 -0.2853 2.0535

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