GENERAL INFO

Title: 000291925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NS
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: -1070.48517940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5497 0.6374 0.1155 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0192 -119.0147 -105.1613 2.4965 11.2225 -4.4028

JOB |

Energies

Energy Value Units
SCF Done: -1070.48515248 Eh
Zero-point correction 0.259991 Eh
Thermal correction to Energy 0.276906 Eh
Thermal correction to Enthalpy 0.277850 Eh
Thermal correction to Gibbs Free Energy 0.212434 Eh
Sum of electronic and zero-point Energies -1070.225162 Eh
Sum of electronic and thermal Energies -1070.208247 Eh
Sum of electronic and thermal Enthalpies -1070.207302 Eh
Sum of electronic and thermal Free Energies -1070.272718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5126 -0.0867 0.6720 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8202 -103.1492 -121.0136 -10.7231 -3.4015 -0.2357

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