GENERAL INFO

Title: 000273605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2S
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: -1163.82657874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2250 -0.5065 -0.0668 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9659 -118.1176 -123.5458 2.2664 -5.5139 1.3129

JOB |

Energies

Energy Value Units
SCF Done: -1163.82658421 Eh
Zero-point correction 0.284713 Eh
Thermal correction to Energy 0.302332 Eh
Thermal correction to Enthalpy 0.303276 Eh
Thermal correction to Gibbs Free Energy 0.233713 Eh
Sum of electronic and zero-point Energies -1163.541871 Eh
Sum of electronic and thermal Energies -1163.524252 Eh
Sum of electronic and thermal Enthalpies -1163.523308 Eh
Sum of electronic and thermal Free Energies -1163.592871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2164 0.1065 -0.5362 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5359 -117.7731 -125.1472 -1.5536 -3.2346 2.5414

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