GENERAL INFO

Title: 000127595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1611.44798767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 3.1721 -3.8453 4.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5859 -121.8145 -149.2955 0.9089 -18.4471 -5.0280

JOB |

Energies

Energy Value Units
SCF Done: -1611.44796715 Eh
Zero-point correction 0.339109 Eh
Thermal correction to Energy 0.365972 Eh
Thermal correction to Enthalpy 0.366916 Eh
Thermal correction to Gibbs Free Energy 0.276352 Eh
Sum of electronic and zero-point Energies -1611.108858 Eh
Sum of electronic and thermal Energies -1611.081995 Eh
Sum of electronic and thermal Enthalpies -1611.081051 Eh
Sum of electronic and thermal Free Energies -1611.171615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9421 3.7769 -3.1206 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1478 -125.2094 -151.0414 16.1649 -18.4442 4.3794

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