GENERAL INFO

Title: 000202178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 3 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: -1655.63238486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 0.4837 8.4588 8.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6551 -186.1782 -173.9885 2.6819 14.1276 6.8382

JOB |

Energies

Energy Value Units
SCF Done: -1655.63239362 Eh
Zero-point correction 0.414880 Eh
Thermal correction to Energy 0.444880 Eh
Thermal correction to Enthalpy 0.445825 Eh
Thermal correction to Gibbs Free Energy 0.349518 Eh
Sum of electronic and zero-point Energies -1655.217513 Eh
Sum of electronic and thermal Energies -1655.187513 Eh
Sum of electronic and thermal Enthalpies -1655.186569 Eh
Sum of electronic and thermal Free Energies -1655.282876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5159 -4.3064 -7.3741 8.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2116 -179.9796 -182.0600 -6.8430 -12.0906 7.8886

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