GENERAL INFO

Title: 000109044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1521.32774083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3667 -3.9211 -0.8427 11.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9465 -150.5570 -167.9506 1.0637 -6.2860 1.0064

JOB |

Energies

Energy Value Units
SCF Done: -1521.32780174 Eh
Zero-point correction 0.397034 Eh
Thermal correction to Energy 0.423291 Eh
Thermal correction to Enthalpy 0.424235 Eh
Thermal correction to Gibbs Free Energy 0.336037 Eh
Sum of electronic and zero-point Energies -1520.930768 Eh
Sum of electronic and thermal Energies -1520.904511 Eh
Sum of electronic and thermal Enthalpies -1520.903567 Eh
Sum of electronic and thermal Free Energies -1520.991765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4212 3.8637 0.1110 11.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1410 -149.3095 -167.5127 1.0474 3.9876 1.6942

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