GENERAL INFO

Title: 000224136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NS
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: -1030.05021488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 -0.2070 -0.2079 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5171 -96.9457 -110.2623 2.2949 2.1519 5.3115

JOB |

Energies

Energy Value Units
SCF Done: -1030.05026814 Eh
Zero-point correction 0.211884 Eh
Thermal correction to Energy 0.225454 Eh
Thermal correction to Enthalpy 0.226398 Eh
Thermal correction to Gibbs Free Energy 0.170093 Eh
Sum of electronic and zero-point Energies -1029.838384 Eh
Sum of electronic and thermal Energies -1029.824815 Eh
Sum of electronic and thermal Enthalpies -1029.823870 Eh
Sum of electronic and thermal Free Energies -1029.880175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1847 0.1474 -0.1283 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0425 -94.6065 -111.9917 3.9865 -1.9680 -1.4605

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