GENERAL INFO

Title: 000284035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N4O2S
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: -1468.73035272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2949 -0.2272 -6.9190 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7766 -153.7729 -160.4957 -6.9833 -22.2696 2.4071

JOB |

Energies

Energy Value Units
SCF Done: -1468.73035475 Eh
Zero-point correction 0.437777 Eh
Thermal correction to Energy 0.466698 Eh
Thermal correction to Enthalpy 0.467642 Eh
Thermal correction to Gibbs Free Energy 0.372095 Eh
Sum of electronic and zero-point Energies -1468.292578 Eh
Sum of electronic and thermal Energies -1468.263657 Eh
Sum of electronic and thermal Enthalpies -1468.262713 Eh
Sum of electronic and thermal Free Energies -1468.358260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3075 4.8791 4.9075 7.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7919 -153.5730 -159.7000 20.1993 10.1509 -3.0091

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