GENERAL INFO

Title: 000288544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184077
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: -1107.38818239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5662 1.1761 -1.8593 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7974 -108.9949 -119.1562 1.7012 -2.9804 -2.1914

JOB |

Energies

Energy Value Units
SCF Done: -1107.38810483 Eh
Zero-point correction 0.248490 Eh
Thermal correction to Energy 0.263350 Eh
Thermal correction to Enthalpy 0.264294 Eh
Thermal correction to Gibbs Free Energy 0.205296 Eh
Sum of electronic and zero-point Energies -1107.139614 Eh
Sum of electronic and thermal Energies -1107.124755 Eh
Sum of electronic and thermal Enthalpies -1107.123811 Eh
Sum of electronic and thermal Free Energies -1107.182809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6037 1.2961 1.7443 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6065 -108.3843 -119.3050 -1.9127 -2.4141 1.4201

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