GENERAL INFO

Title: 000246467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O4S
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: -1541.60857001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4862 -4.7720 -1.1411 8.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8372 -173.0538 -162.3973 10.0326 14.3313 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -1541.60844876 Eh
Zero-point correction 0.411932 Eh
Thermal correction to Energy 0.440139 Eh
Thermal correction to Enthalpy 0.441083 Eh
Thermal correction to Gibbs Free Energy 0.350799 Eh
Sum of electronic and zero-point Energies -1541.196517 Eh
Sum of electronic and thermal Energies -1541.168310 Eh
Sum of electronic and thermal Enthalpies -1541.167366 Eh
Sum of electronic and thermal Free Energies -1541.257650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4150 -2.0798 -2.6140 8.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9488 -166.8049 -162.5776 7.4356 17.5399 -0.2989

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