GENERAL INFO

Title: 000291486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O2S
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: -1520.36873425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1977 0.5267 2.6095 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8095 -145.0554 -156.2929 -11.2694 -4.1337 -16.5645

JOB |

Energies

Energy Value Units
SCF Done: -1520.36875669 Eh
Zero-point correction 0.309708 Eh
Thermal correction to Energy 0.331581 Eh
Thermal correction to Enthalpy 0.332526 Eh
Thermal correction to Gibbs Free Energy 0.256244 Eh
Sum of electronic and zero-point Energies -1520.059049 Eh
Sum of electronic and thermal Energies -1520.037175 Eh
Sum of electronic and thermal Enthalpies -1520.036231 Eh
Sum of electronic and thermal Free Energies -1520.112512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8772 -1.5845 -2.4254 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4111 -134.9551 -167.9652 -8.5172 9.2981 2.2861

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