GENERAL INFO

Title: 000055872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 O 1 S 2
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: -1903.40774644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8087 -0.7847 2.1703 8.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4216 -179.8112 -185.1289 5.2586 7.2667 0.0358

JOB |

Energies

Energy Value Units
SCF Done: -1903.40767439 Eh
Zero-point correction 0.414395 Eh
Thermal correction to Energy 0.441786 Eh
Thermal correction to Enthalpy 0.442730 Eh
Thermal correction to Gibbs Free Energy 0.352030 Eh
Sum of electronic and zero-point Energies -1902.993279 Eh
Sum of electronic and thermal Energies -1902.965889 Eh
Sum of electronic and thermal Enthalpies -1902.964944 Eh
Sum of electronic and thermal Free Energies -1903.055644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1042 3.0213 2.5919 8.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8301 -180.9775 -183.1379 -2.0107 -7.7043 4.2573

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