GENERAL INFO

Title: 000117075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108746
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: -1542.80917231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1466 1.0092 1.0944 2.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4978 -158.0755 -132.0043 -2.0592 1.3113 14.5579

JOB |

Energies

Energy Value Units
SCF Done: -1542.80913238 Eh
Zero-point correction 0.419564 Eh
Thermal correction to Energy 0.446991 Eh
Thermal correction to Enthalpy 0.447935 Eh
Thermal correction to Gibbs Free Energy 0.359137 Eh
Sum of electronic and zero-point Energies -1542.389568 Eh
Sum of electronic and thermal Energies -1542.362141 Eh
Sum of electronic and thermal Enthalpies -1542.361197 Eh
Sum of electronic and thermal Free Energies -1542.449995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9511 0.7217 0.0758 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3675 -125.9024 -164.5585 -0.2243 -1.4566 -1.9090

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