GENERAL INFO

Title: 000225615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134467
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: -1030.05036091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 0.5917 0.2871 1.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6726 -97.6641 -111.3488 1.9181 -2.4015 3.2192

JOB |

Energies

Energy Value Units
SCF Done: -1030.05036105 Eh
Zero-point correction 0.211807 Eh
Thermal correction to Energy 0.225390 Eh
Thermal correction to Enthalpy 0.226334 Eh
Thermal correction to Gibbs Free Energy 0.169913 Eh
Sum of electronic and zero-point Energies -1029.838554 Eh
Sum of electronic and thermal Energies -1029.824971 Eh
Sum of electronic and thermal Enthalpies -1029.824027 Eh
Sum of electronic and thermal Free Energies -1029.880448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8874 -0.5940 -0.1089 1.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1964 -97.2577 -112.0240 0.2123 2.8949 -0.9155

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