GENERAL INFO

Title: 000001365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1610.75840015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3589 -1.5087 1.0096 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2492 -158.5926 -159.9151 8.7950 -16.8077 3.1540

JOB |

Energies

Energy Value Units
SCF Done: -1610.75837818 Eh
Zero-point correction 0.305801 Eh
Thermal correction to Energy 0.331423 Eh
Thermal correction to Enthalpy 0.332367 Eh
Thermal correction to Gibbs Free Energy 0.246595 Eh
Sum of electronic and zero-point Energies -1610.452577 Eh
Sum of electronic and thermal Energies -1610.426955 Eh
Sum of electronic and thermal Enthalpies -1610.426011 Eh
Sum of electronic and thermal Free Energies -1610.511783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3838 -1.1748 -1.3597 2.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8412 -157.1045 -161.0536 -3.3830 -17.7478 -2.2365

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