GENERAL INFO

Title: 000051241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 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: -1446.26977178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8624 -3.1450 -0.4399 6.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8626 -140.0922 -167.4254 8.4482 1.2662 2.0361

JOB |

Energies

Energy Value Units
SCF Done: -1446.26974542 Eh
Zero-point correction 0.395667 Eh
Thermal correction to Energy 0.419601 Eh
Thermal correction to Enthalpy 0.420545 Eh
Thermal correction to Gibbs Free Energy 0.340492 Eh
Sum of electronic and zero-point Energies -1445.874079 Eh
Sum of electronic and thermal Energies -1445.850145 Eh
Sum of electronic and thermal Enthalpies -1445.849201 Eh
Sum of electronic and thermal Free Energies -1445.929253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7798 3.3215 -0.1076 6.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2474 -141.4034 -167.4151 10.4842 -1.3786 -1.5951

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