GENERAL INFO

Title: 000264066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NOS
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: -1259.81785616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6509 4.0123 0.0023 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5341 -139.7940 -133.9824 9.2653 0.0161 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1259.81785155 Eh
Zero-point correction 0.282876 Eh
Thermal correction to Energy 0.301116 Eh
Thermal correction to Enthalpy 0.302060 Eh
Thermal correction to Gibbs Free Energy 0.232981 Eh
Sum of electronic and zero-point Energies -1259.534976 Eh
Sum of electronic and thermal Energies -1259.516735 Eh
Sum of electronic and thermal Enthalpies -1259.515791 Eh
Sum of electronic and thermal Free Energies -1259.584870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 -3.9989 0.0015 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5323 -138.8239 -133.9827 -9.0236 -0.0004 0.0190

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