GENERAL INFO

Title: 000057484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 5 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: -1672.90174436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1233 -3.8429 0.6702 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2450 -167.1181 -184.4898 21.5495 4.8242 -5.3522

JOB |

Energies

Energy Value Units
SCF Done: -1672.90165173 Eh
Zero-point correction 0.429945 Eh
Thermal correction to Energy 0.457837 Eh
Thermal correction to Enthalpy 0.458781 Eh
Thermal correction to Gibbs Free Energy 0.368650 Eh
Sum of electronic and zero-point Energies -1672.471707 Eh
Sum of electronic and thermal Energies -1672.443815 Eh
Sum of electronic and thermal Enthalpies -1672.442870 Eh
Sum of electronic and thermal Free Energies -1672.533002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4079 3.7662 -2.2344 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6132 -177.2764 -180.0845 -22.2004 1.4959 -6.3354

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