GENERAL INFO

Title: 000251363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NS
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: -1145.45730990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6548 1.9638 -0.0025 2.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2340 -106.6502 -131.4402 0.6825 -0.0787 0.1315

JOB |

Energies

Energy Value Units
SCF Done: -1145.45731059 Eh
Zero-point correction 0.252815 Eh
Thermal correction to Energy 0.268548 Eh
Thermal correction to Enthalpy 0.269492 Eh
Thermal correction to Gibbs Free Energy 0.209148 Eh
Sum of electronic and zero-point Energies -1145.204496 Eh
Sum of electronic and thermal Energies -1145.188763 Eh
Sum of electronic and thermal Enthalpies -1145.187818 Eh
Sum of electronic and thermal Free Energies -1145.248163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6665 -1.9598 0.0025 2.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1319 -106.1701 -131.4403 -0.8599 0.0075 0.0045

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