GENERAL INFO

Title: 000149954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 5 O 4 S 1
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: -1480.24473991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 0.9416 4.2666 6.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8427 -155.9257 -143.6855 1.0022 25.5557 -4.8313

JOB |

Energies

Energy Value Units
SCF Done: -1480.24464583 Eh
Zero-point correction 0.365400 Eh
Thermal correction to Energy 0.391438 Eh
Thermal correction to Enthalpy 0.392382 Eh
Thermal correction to Gibbs Free Energy 0.301990 Eh
Sum of electronic and zero-point Energies -1479.879245 Eh
Sum of electronic and thermal Energies -1479.853208 Eh
Sum of electronic and thermal Enthalpies -1479.852264 Eh
Sum of electronic and thermal Free Energies -1479.942655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3734 -0.3724 -4.3496 6.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5121 -154.1022 -145.0229 3.0779 -24.8980 -6.7678

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