GENERAL INFO

Title: 000019249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12989
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: -1535.81686958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7302 -1.8165 -0.5866 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8146 -139.5094 -153.0511 -4.3443 -2.6518 -2.7329

JOB |

Energies

Energy Value Units
SCF Done: -1535.81688475 Eh
Zero-point correction 0.306774 Eh
Thermal correction to Energy 0.330084 Eh
Thermal correction to Enthalpy 0.331029 Eh
Thermal correction to Gibbs Free Energy 0.252027 Eh
Sum of electronic and zero-point Energies -1535.510111 Eh
Sum of electronic and thermal Energies -1535.486800 Eh
Sum of electronic and thermal Enthalpies -1535.485856 Eh
Sum of electronic and thermal Free Energies -1535.564858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 -1.8921 -0.5799 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8006 -139.5605 -152.8062 -2.7797 -2.3561 -2.7459

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