GENERAL INFO

Title: 000256160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N4OS
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: -1393.54342461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 -0.3668 -0.4999 0.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3425 -159.9709 -149.3036 15.3889 -0.4703 2.2011

JOB |

Energies

Energy Value Units
SCF Done: -1393.54338897 Eh
Zero-point correction 0.436092 Eh
Thermal correction to Energy 0.461779 Eh
Thermal correction to Enthalpy 0.462724 Eh
Thermal correction to Gibbs Free Energy 0.374951 Eh
Sum of electronic and zero-point Energies -1393.107296 Eh
Sum of electronic and thermal Energies -1393.081610 Eh
Sum of electronic and thermal Enthalpies -1393.080665 Eh
Sum of electronic and thermal Free Energies -1393.168438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 0.1988 0.5876 0.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5700 -160.3106 -149.0356 -14.8937 -4.3748 -1.3231

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