GENERAL INFO

Title: 000117073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1542.80949663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9207 0.3292 0.5583 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1848 -149.5625 -136.7845 -0.2277 4.9328 -19.2868

JOB |

Energies

Energy Value Units
SCF Done: -1542.80955647 Eh
Zero-point correction 0.420164 Eh
Thermal correction to Energy 0.447662 Eh
Thermal correction to Enthalpy 0.448606 Eh
Thermal correction to Gibbs Free Energy 0.360715 Eh
Sum of electronic and zero-point Energies -1542.389392 Eh
Sum of electronic and thermal Energies -1542.361895 Eh
Sum of electronic and thermal Enthalpies -1542.360950 Eh
Sum of electronic and thermal Free Energies -1542.448841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7968 -0.0991 0.2146 2.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
9.0492 -122.8739 -163.5548 -4.3518 1.1442 -1.0799

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