GENERAL INFO

Title: 000133841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 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: -1383.80460291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5943 -0.3760 -0.6419 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1077 -124.2854 -141.9383 0.5837 -24.9080 -13.4346

JOB |

Energies

Energy Value Units
SCF Done: -1383.80460075 Eh
Zero-point correction 0.293747 Eh
Thermal correction to Energy 0.316923 Eh
Thermal correction to Enthalpy 0.317867 Eh
Thermal correction to Gibbs Free Energy 0.235310 Eh
Sum of electronic and zero-point Energies -1383.510853 Eh
Sum of electronic and thermal Energies -1383.487678 Eh
Sum of electronic and thermal Enthalpies -1383.486734 Eh
Sum of electronic and thermal Free Energies -1383.569291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6441 0.2650 -0.1605 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4631 -140.5613 -121.1344 26.3207 3.4393 10.1415

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