GENERAL INFO

Title: 000264067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NOS
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: -1335.96072431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7878 -3.2368 0.9551 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1802 -138.4187 -153.6633 -13.2013 2.7398 -3.4545

JOB |

Energies

Energy Value Units
SCF Done: -1335.96070472 Eh
Zero-point correction 0.296250 Eh
Thermal correction to Energy 0.315764 Eh
Thermal correction to Enthalpy 0.316708 Eh
Thermal correction to Gibbs Free Energy 0.245386 Eh
Sum of electronic and zero-point Energies -1335.664455 Eh
Sum of electronic and thermal Energies -1335.644941 Eh
Sum of electronic and thermal Enthalpies -1335.643997 Eh
Sum of electronic and thermal Free Energies -1335.715319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9024 3.3453 -0.0433 3.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8865 -135.7140 -154.3561 13.9769 0.0101 0.1162

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