GENERAL INFO

Title: 000030187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 6 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: -1567.61710860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9997 4.0724 0.3595 11.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7185 -182.8349 -142.0045 16.0807 9.5329 -2.1109

JOB |

Energies

Energy Value Units
SCF Done: -1567.61705912 Eh
Zero-point correction 0.279057 Eh
Thermal correction to Energy 0.302851 Eh
Thermal correction to Enthalpy 0.303795 Eh
Thermal correction to Gibbs Free Energy 0.222860 Eh
Sum of electronic and zero-point Energies -1567.338002 Eh
Sum of electronic and thermal Energies -1567.314208 Eh
Sum of electronic and thermal Enthalpies -1567.313264 Eh
Sum of electronic and thermal Free Energies -1567.394199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1675 -3.4816 -0.9244 11.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8659 -180.9635 -145.3560 -11.6446 -10.8648 -11.2207

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