GENERAL INFO

Title: 000129761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1419.03460383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2712 5.4586 -3.4605 16.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7729 -128.5391 -142.4600 -50.3975 -19.3206 -2.4069

JOB |

Energies

Energy Value Units
SCF Done: -1419.03459723 Eh
Zero-point correction 0.238628 Eh
Thermal correction to Energy 0.259379 Eh
Thermal correction to Enthalpy 0.260323 Eh
Thermal correction to Gibbs Free Energy 0.186693 Eh
Sum of electronic and zero-point Energies -1418.795969 Eh
Sum of electronic and thermal Energies -1418.775219 Eh
Sum of electronic and thermal Enthalpies -1418.774275 Eh
Sum of electronic and thermal Free Energies -1418.847905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3874 5.4330 -2.9478 16.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8411 -130.1260 -140.9350 -51.4420 -16.8739 -1.1485

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