GENERAL INFO

Title: 000115170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108894
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: -1611.44301867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7876 0.8565 0.8750 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5745 -134.5277 -151.6788 2.5842 -2.2141 1.2574

JOB |

Energies

Energy Value Units
SCF Done: -1611.44306197 Eh
Zero-point correction 0.338183 Eh
Thermal correction to Energy 0.365616 Eh
Thermal correction to Enthalpy 0.366560 Eh
Thermal correction to Gibbs Free Energy 0.274643 Eh
Sum of electronic and zero-point Energies -1611.104879 Eh
Sum of electronic and thermal Energies -1611.077446 Eh
Sum of electronic and thermal Enthalpies -1611.076502 Eh
Sum of electronic and thermal Free Energies -1611.168419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8628 0.3189 0.9856 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4147 -136.7380 -151.6947 7.8500 -2.1994 2.2283

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