GENERAL INFO

Title: 000108289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1050.07975117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9228 2.3625 -0.7378 8.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7865 -86.1637 -99.3297 12.5878 9.8372 2.3859

JOB |

Energies

Energy Value Units
SCF Done: -1050.07972893 Eh
Zero-point correction 0.282194 Eh
Thermal correction to Energy 0.298089 Eh
Thermal correction to Enthalpy 0.299033 Eh
Thermal correction to Gibbs Free Energy 0.234510 Eh
Sum of electronic and zero-point Energies -1049.797535 Eh
Sum of electronic and thermal Energies -1049.781640 Eh
Sum of electronic and thermal Enthalpies -1049.780696 Eh
Sum of electronic and thermal Free Energies -1049.845219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6318 -2.2938 0.8847 7.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9602 -87.0805 -99.1680 -11.5361 -10.3634 2.2205

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