GENERAL INFO

Title: 000273956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NS
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: -1107.40528699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 -0.7772 0.0001 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4361 -106.7710 -124.0039 13.8614 -0.0026 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1107.40526303 Eh
Zero-point correction 0.247739 Eh
Thermal correction to Energy 0.263102 Eh
Thermal correction to Enthalpy 0.264046 Eh
Thermal correction to Gibbs Free Energy 0.204452 Eh
Sum of electronic and zero-point Energies -1107.157524 Eh
Sum of electronic and thermal Energies -1107.142161 Eh
Sum of electronic and thermal Enthalpies -1107.141217 Eh
Sum of electronic and thermal Free Energies -1107.200811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7608 0.7284 0.0001 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3629 -106.4812 -124.0038 14.1132 0.0026 -0.0005

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