GENERAL INFO

Title: 000007066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -1106.11518994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4166 -0.1841 0.1156 2.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9708 -108.9276 -118.3414 6.0226 3.8157 3.5769

JOB |

Energies

Energy Value Units
SCF Done: -1106.11516376 Eh
Zero-point correction 0.304981 Eh
Thermal correction to Energy 0.323126 Eh
Thermal correction to Enthalpy 0.324070 Eh
Thermal correction to Gibbs Free Energy 0.255235 Eh
Sum of electronic and zero-point Energies -1105.810182 Eh
Sum of electronic and thermal Energies -1105.792038 Eh
Sum of electronic and thermal Enthalpies -1105.791094 Eh
Sum of electronic and thermal Free Energies -1105.859929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9344 -1.4651 -0.0408 2.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3214 -105.5064 -117.4232 -1.8669 1.2351 -6.1020

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