GENERAL INFO

Title: 000237048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144812
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: -1107.37922731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 1.9202 0.1160 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1625 -105.3617 -123.1078 -3.2292 0.9334 2.8226

JOB |

Energies

Energy Value Units
SCF Done: -1107.37923055 Eh
Zero-point correction 0.248161 Eh
Thermal correction to Energy 0.262976 Eh
Thermal correction to Enthalpy 0.263920 Eh
Thermal correction to Gibbs Free Energy 0.206624 Eh
Sum of electronic and zero-point Energies -1107.131070 Eh
Sum of electronic and thermal Energies -1107.116255 Eh
Sum of electronic and thermal Enthalpies -1107.115311 Eh
Sum of electronic and thermal Free Energies -1107.172606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5809 -1.8949 0.1920 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2971 -104.9680 -122.8893 -3.0702 -1.1812 -3.2129

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