GENERAL INFO

Title: 000150396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1340.51844392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9629 -0.2496 -5.0195 5.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6109 -131.0427 -134.5832 -1.3956 -11.3636 8.7447

JOB |

Energies

Energy Value Units
SCF Done: -1340.51846299 Eh
Zero-point correction 0.187420 Eh
Thermal correction to Energy 0.204103 Eh
Thermal correction to Enthalpy 0.205047 Eh
Thermal correction to Gibbs Free Energy 0.141760 Eh
Sum of electronic and zero-point Energies -1340.331043 Eh
Sum of electronic and thermal Energies -1340.314360 Eh
Sum of electronic and thermal Enthalpies -1340.313416 Eh
Sum of electronic and thermal Free Energies -1340.376703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5511 -4.3355 -1.6226 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0239 -134.8147 -126.7334 18.7005 3.9154 7.0354

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