GENERAL INFO

Title: 000002144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 5 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: -1444.84175628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1804 3.1116 0.8008 7.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1026 -139.6713 -140.0016 -6.5796 11.7813 -6.5553

JOB |

Energies

Energy Value Units
SCF Done: -1444.84172969 Eh
Zero-point correction 0.340186 Eh
Thermal correction to Energy 0.363988 Eh
Thermal correction to Enthalpy 0.364932 Eh
Thermal correction to Gibbs Free Energy 0.285298 Eh
Sum of electronic and zero-point Energies -1444.501544 Eh
Sum of electronic and thermal Energies -1444.477742 Eh
Sum of electronic and thermal Enthalpies -1444.476798 Eh
Sum of electronic and thermal Free Energies -1444.556432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 5.3845 -1.6241 7.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4390 -146.6375 -139.7883 -0.8379 14.9049 0.9766

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