GENERAL INFO

Title: 000181565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4 O 7 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: -1650.69806664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 1.2595 0.3135 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0913 -137.3504 -158.8344 6.5494 -3.2119 0.7135

JOB |

Energies

Energy Value Units
SCF Done: -1650.69809775 Eh
Zero-point correction 0.366544 Eh
Thermal correction to Energy 0.394980 Eh
Thermal correction to Enthalpy 0.395924 Eh
Thermal correction to Gibbs Free Energy 0.302670 Eh
Sum of electronic and zero-point Energies -1650.331554 Eh
Sum of electronic and thermal Energies -1650.303118 Eh
Sum of electronic and thermal Enthalpies -1650.302174 Eh
Sum of electronic and thermal Free Energies -1650.395428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7708 0.8888 0.4079 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1250 -140.2255 -159.3289 11.1613 -4.5332 0.5528

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