GENERAL INFO

Title: 000251366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NS
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: -992.017008324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3050 2.2193 -0.0175 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5598 -90.1841 -107.0855 -2.5826 0.3613 -0.3716

JOB |

Energies

Energy Value Units
SCF Done: -992.017019762 Eh
Zero-point correction 0.206162 Eh
Thermal correction to Energy 0.219309 Eh
Thermal correction to Enthalpy 0.220253 Eh
Thermal correction to Gibbs Free Energy 0.165689 Eh
Sum of electronic and zero-point Energies -991.810857 Eh
Sum of electronic and thermal Energies -991.797711 Eh
Sum of electronic and thermal Enthalpies -991.796767 Eh
Sum of electronic and thermal Free Energies -991.851331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4042 2.1582 0.0017 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3021 -89.4026 -107.0960 -2.6293 0.0007 -0.0013

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