GENERAL INFO

Title: 000272041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N4S
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: -1204.28091831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0026 -4.0106 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2525 -126.2001 -137.4497 3.9276 0.0038 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1204.28091937 Eh
Zero-point correction 0.423170 Eh
Thermal correction to Energy 0.443415 Eh
Thermal correction to Enthalpy 0.444359 Eh
Thermal correction to Gibbs Free Energy 0.371807 Eh
Sum of electronic and zero-point Energies -1203.857750 Eh
Sum of electronic and thermal Energies -1203.837505 Eh
Sum of electronic and thermal Enthalpies -1203.836561 Eh
Sum of electronic and thermal Free Energies -1203.909112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -4.0106 -0.0032 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3194 -136.6346 -126.1334 0.0034 -4.0108 -0.0066

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