GENERAL INFO

Title: 000125490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 9 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: -1740.71271929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5457 -0.8913 -0.9401 8.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4134 -146.0583 -151.9925 1.0210 -2.6446 -2.0331

JOB |

Energies

Energy Value Units
SCF Done: -1740.71267745 Eh
Zero-point correction 0.268263 Eh
Thermal correction to Energy 0.292797 Eh
Thermal correction to Enthalpy 0.293741 Eh
Thermal correction to Gibbs Free Energy 0.210271 Eh
Sum of electronic and zero-point Energies -1740.444414 Eh
Sum of electronic and thermal Energies -1740.419881 Eh
Sum of electronic and thermal Enthalpies -1740.418937 Eh
Sum of electronic and thermal Free Energies -1740.502406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5984 -0.4541 0.7581 8.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1175 -145.9664 -152.1381 -4.8468 -1.2478 1.5704

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