GENERAL INFO

Title: 000002150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 6 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: -1652.60514190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0275 -5.3130 -1.6941 10.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2267 -167.8836 -158.7770 -8.1529 -17.9918 -4.0442

JOB |

Energies

Energy Value Units
SCF Done: -1652.60510443 Eh
Zero-point correction 0.394669 Eh
Thermal correction to Energy 0.423114 Eh
Thermal correction to Enthalpy 0.424058 Eh
Thermal correction to Gibbs Free Energy 0.331917 Eh
Sum of electronic and zero-point Energies -1652.210435 Eh
Sum of electronic and thermal Energies -1652.181990 Eh
Sum of electronic and thermal Enthalpies -1652.181046 Eh
Sum of electronic and thermal Free Energies -1652.273188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8355 -3.0486 2.5630 10.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5610 -165.0714 -161.1138 6.1461 -19.5786 1.4917

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