GENERAL INFO

Title: 000216726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2S
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: -1205.45371382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 -0.4128 1.7904 1.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6587 -123.9246 -131.9481 1.9793 -1.4632 -1.2599

JOB |

Energies

Energy Value Units
SCF Done: -1205.45370745 Eh
Zero-point correction 0.358252 Eh
Thermal correction to Energy 0.377757 Eh
Thermal correction to Enthalpy 0.378701 Eh
Thermal correction to Gibbs Free Energy 0.308399 Eh
Sum of electronic and zero-point Energies -1205.095456 Eh
Sum of electronic and thermal Energies -1205.075951 Eh
Sum of electronic and thermal Enthalpies -1205.075007 Eh
Sum of electronic and thermal Free Energies -1205.145309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 -0.2216 -1.5959 1.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5955 -122.5031 -131.0241 -0.0800 -1.6930 1.5544

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