GENERAL INFO

Title: 000173453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 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: -1557.37461438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2856 4.0807 -1.7984 5.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3920 -130.2118 -175.4414 20.0359 -15.0245 3.4858

JOB |

Energies

Energy Value Units
SCF Done: -1557.37459389 Eh
Zero-point correction 0.305323 Eh
Thermal correction to Energy 0.327945 Eh
Thermal correction to Enthalpy 0.328890 Eh
Thermal correction to Gibbs Free Energy 0.253300 Eh
Sum of electronic and zero-point Energies -1557.069271 Eh
Sum of electronic and thermal Energies -1557.046648 Eh
Sum of electronic and thermal Enthalpies -1557.045704 Eh
Sum of electronic and thermal Free Energies -1557.121294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4062 4.0628 1.6772 5.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3167 -129.1145 -175.2679 -17.4397 -13.7297 -4.4839

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