GENERAL INFO

Title: 000130176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1050.86353399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5040 -2.3698 -1.9331 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4841 -93.0694 -109.4314 5.9870 4.2895 2.0468

JOB |

Energies

Energy Value Units
SCF Done: -1050.86352102 Eh
Zero-point correction 0.288210 Eh
Thermal correction to Energy 0.305889 Eh
Thermal correction to Enthalpy 0.306833 Eh
Thermal correction to Gibbs Free Energy 0.242249 Eh
Sum of electronic and zero-point Energies -1050.575311 Eh
Sum of electronic and thermal Energies -1050.557632 Eh
Sum of electronic and thermal Enthalpies -1050.556688 Eh
Sum of electronic and thermal Free Energies -1050.621272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4868 2.4956 1.7820 3.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6633 -92.2306 -110.6106 -4.8837 -4.6543 1.9890

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