GENERAL INFO

Title: 000046376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1529.86764964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3821 1.2391 0.0886 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4604 -143.3359 -142.5944 -3.9920 -4.3404 -0.9664

JOB |

Energies

Energy Value Units
SCF Done: -1529.86764363 Eh
Zero-point correction 0.207767 Eh
Thermal correction to Energy 0.227744 Eh
Thermal correction to Enthalpy 0.228688 Eh
Thermal correction to Gibbs Free Energy 0.155234 Eh
Sum of electronic and zero-point Energies -1529.659877 Eh
Sum of electronic and thermal Energies -1529.639900 Eh
Sum of electronic and thermal Enthalpies -1529.638955 Eh
Sum of electronic and thermal Free Energies -1529.712410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3732 -1.2550 -0.0999 2.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1925 -143.5290 -142.5351 3.3124 3.5737 -0.9714

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