GENERAL INFO

Title: 000063545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 1 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: -1558.23017648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 -1.6096 1.0430 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3488 -168.8900 -170.1626 -6.2857 2.2336 10.6500

JOB |

Energies

Energy Value Units
SCF Done: -1558.23023272 Eh
Zero-point correction 0.380616 Eh
Thermal correction to Energy 0.406227 Eh
Thermal correction to Enthalpy 0.407172 Eh
Thermal correction to Gibbs Free Energy 0.321970 Eh
Sum of electronic and zero-point Energies -1557.849617 Eh
Sum of electronic and thermal Energies -1557.824005 Eh
Sum of electronic and thermal Enthalpies -1557.823061 Eh
Sum of electronic and thermal Free Energies -1557.908262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 0.5076 -1.8752 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2820 -157.2655 -179.9885 7.6284 -3.8999 -3.6263

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