GENERAL INFO

Title: 000217028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4O2S
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: -1313.93167404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0854 -3.6135 -2.7434 6.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4523 -132.3312 -140.7005 -9.8779 -18.0000 -2.3176

JOB |

Energies

Energy Value Units
SCF Done: -1313.93153255 Eh
Zero-point correction 0.372094 Eh
Thermal correction to Energy 0.394270 Eh
Thermal correction to Enthalpy 0.395215 Eh
Thermal correction to Gibbs Free Energy 0.320267 Eh
Sum of electronic and zero-point Energies -1313.559439 Eh
Sum of electronic and thermal Energies -1313.537262 Eh
Sum of electronic and thermal Enthalpies -1313.536318 Eh
Sum of electronic and thermal Free Energies -1313.611266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8047 -0.1300 -4.8308 6.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1197 -134.8416 -141.5561 8.7740 -17.8728 3.9244

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