GENERAL INFO

Title: 000047907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 5 O 2 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: -1516.79411346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5504 0.0528 -2.1756 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5051 -118.2276 -155.7199 -18.8698 11.9693 -15.4884

JOB |

Energies

Energy Value Units
SCF Done: -1516.79414802 Eh
Zero-point correction 0.324604 Eh
Thermal correction to Energy 0.348176 Eh
Thermal correction to Enthalpy 0.349120 Eh
Thermal correction to Gibbs Free Energy 0.269125 Eh
Sum of electronic and zero-point Energies -1516.469544 Eh
Sum of electronic and thermal Energies -1516.445972 Eh
Sum of electronic and thermal Enthalpies -1516.445028 Eh
Sum of electronic and thermal Free Energies -1516.525023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2887 1.1096 -2.2993 4.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5789 -139.5905 -159.5936 -29.6528 -10.5566 2.9655

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