GENERAL INFO

Title: 000147528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 4 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: -1535.63678641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3041 1.8597 -2.2064 11.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0992 -144.5753 -161.5987 11.2099 -16.4362 -7.4432

JOB |

Energies

Energy Value Units
SCF Done: -1535.63681596 Eh
Zero-point correction 0.304461 Eh
Thermal correction to Energy 0.327956 Eh
Thermal correction to Enthalpy 0.328901 Eh
Thermal correction to Gibbs Free Energy 0.248860 Eh
Sum of electronic and zero-point Energies -1535.332355 Eh
Sum of electronic and thermal Energies -1535.308860 Eh
Sum of electronic and thermal Enthalpies -1535.307915 Eh
Sum of electronic and thermal Free Energies -1535.387956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3087 -2.4406 -1.5052 11.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8146 -142.9205 -155.5954 -9.6867 9.2600 -8.7241

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