GENERAL INFO

Title: 000210636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2S
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: -1129.36249224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6958 3.0790 1.8927 4.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5171 -121.1139 -124.5906 -3.0817 2.4026 -3.8598

JOB |

Energies

Energy Value Units
SCF Done: -1129.36242369 Eh
Zero-point correction 0.349047 Eh
Thermal correction to Energy 0.366259 Eh
Thermal correction to Enthalpy 0.367204 Eh
Thermal correction to Gibbs Free Energy 0.305269 Eh
Sum of electronic and zero-point Energies -1129.013377 Eh
Sum of electronic and thermal Energies -1128.996164 Eh
Sum of electronic and thermal Enthalpies -1128.995220 Eh
Sum of electronic and thermal Free Energies -1129.057154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5153 3.2762 1.8099 4.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3893 -121.0196 -124.0205 -2.3499 2.8589 -3.2448

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