GENERAL INFO

Title: 000297589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186990
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: -1030.09819902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 2.1590 -0.5402 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8129 -92.5183 -113.2329 -3.7772 0.6203 2.9472

JOB |

Energies

Energy Value Units
SCF Done: -1030.09821124 Eh
Zero-point correction 0.215519 Eh
Thermal correction to Energy 0.228266 Eh
Thermal correction to Enthalpy 0.229211 Eh
Thermal correction to Gibbs Free Energy 0.176251 Eh
Sum of electronic and zero-point Energies -1029.882692 Eh
Sum of electronic and thermal Energies -1029.869945 Eh
Sum of electronic and thermal Enthalpies -1029.869001 Eh
Sum of electronic and thermal Free Energies -1029.921960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -2.1723 0.4845 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1398 -91.6308 -113.0390 3.3882 -0.7140 3.2968

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