GENERAL INFO

Title: 000180207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 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: -1483.63011434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7052 -2.7028 1.3807 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3895 -161.7561 -159.5758 -27.1020 -2.1149 6.2167

JOB |

Energies

Energy Value Units
SCF Done: -1483.63006545 Eh
Zero-point correction 0.326542 Eh
Thermal correction to Energy 0.349854 Eh
Thermal correction to Enthalpy 0.350798 Eh
Thermal correction to Gibbs Free Energy 0.271191 Eh
Sum of electronic and zero-point Energies -1483.303523 Eh
Sum of electronic and thermal Energies -1483.280212 Eh
Sum of electronic and thermal Enthalpies -1483.279267 Eh
Sum of electronic and thermal Free Energies -1483.358875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -2.6571 1.5730 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6831 -165.0851 -160.6592 -23.6913 -0.9165 6.5480

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