GENERAL INFO

Title: 000076625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 3 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: -1384.36176233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2684 -1.2029 4.7617 7.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4153 -156.2561 -133.9351 -15.2205 3.7019 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -1384.36177876 Eh
Zero-point correction 0.283965 Eh
Thermal correction to Energy 0.305324 Eh
Thermal correction to Enthalpy 0.306269 Eh
Thermal correction to Gibbs Free Energy 0.230897 Eh
Sum of electronic and zero-point Energies -1384.077814 Eh
Sum of electronic and thermal Energies -1384.056454 Eh
Sum of electronic and thermal Enthalpies -1384.055510 Eh
Sum of electronic and thermal Free Energies -1384.130882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6059 -0.6642 -6.1991 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1498 -157.4475 -136.4833 4.9450 -5.4508 -7.0847

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