GENERAL INFO

Title: 000189428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1185.89064933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1245 -1.0804 -0.1937 1.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7416 -115.1243 -137.8711 9.2138 3.0271 2.4202

JOB |

Energies

Energy Value Units
SCF Done: -1185.89061584 Eh
Zero-point correction 0.300598 Eh
Thermal correction to Energy 0.318972 Eh
Thermal correction to Enthalpy 0.319916 Eh
Thermal correction to Gibbs Free Energy 0.251951 Eh
Sum of electronic and zero-point Energies -1185.590018 Eh
Sum of electronic and thermal Energies -1185.571644 Eh
Sum of electronic and thermal Enthalpies -1185.570700 Eh
Sum of electronic and thermal Free Energies -1185.638665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2752 0.9145 0.0836 1.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2609 -117.9677 -138.1530 -6.8357 -1.8732 -0.3010

JOB |

Energies

Energy Value Units
SCF Done: -1185.89061584 Eh
Zero-point correction 0.300598 Eh
Thermal correction to Energy 0.318972 Eh
Thermal correction to Enthalpy 0.319916 Eh
Thermal correction to Gibbs Free Energy 0.251951 Eh
Sum of electronic and zero-point Energies -1185.590018 Eh
Sum of electronic and thermal Energies -1185.571644 Eh
Sum of electronic and thermal Enthalpies -1185.570700 Eh
Sum of electronic and thermal Free Energies -1185.638665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2752 0.9145 0.0836 1.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2609 -117.9677 -138.1530 -6.8357 -1.8732 -0.3010

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