GENERAL INFO

Title: 000218014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2S
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: -1206.63455889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6005 -0.3931 -0.8981 1.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3986 -126.6786 -130.7118 2.9934 -1.6982 -2.8443

JOB |

Energies

Energy Value Units
SCF Done: -1206.63455570 Eh
Zero-point correction 0.380062 Eh
Thermal correction to Energy 0.400362 Eh
Thermal correction to Enthalpy 0.401307 Eh
Thermal correction to Gibbs Free Energy 0.328030 Eh
Sum of electronic and zero-point Energies -1206.254494 Eh
Sum of electronic and thermal Energies -1206.234193 Eh
Sum of electronic and thermal Enthalpies -1206.233249 Eh
Sum of electronic and thermal Free Energies -1206.306525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -0.4468 0.8536 1.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7318 -126.9006 -130.1298 -2.6973 -1.7801 3.0491

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