GENERAL INFO

Title: 000278923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NS
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: -1028.90096461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 3.0816 0.0000 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7347 -96.6593 -111.7806 -11.2715 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1028.90095966 Eh
Zero-point correction 0.192708 Eh
Thermal correction to Energy 0.204676 Eh
Thermal correction to Enthalpy 0.205620 Eh
Thermal correction to Gibbs Free Energy 0.154428 Eh
Sum of electronic and zero-point Energies -1028.708251 Eh
Sum of electronic and thermal Energies -1028.696284 Eh
Sum of electronic and thermal Enthalpies -1028.695340 Eh
Sum of electronic and thermal Free Energies -1028.746532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 3.1216 0.0000 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6536 -96.1624 -111.7807 11.0818 -0.0001 -0.0001

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