GENERAL INFO

Title: 000146236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1420.25442733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 0.8845 -9.6486 9.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6874 -160.4546 -136.7272 6.6687 8.2382 2.9521

JOB |

Energies

Energy Value Units
SCF Done: -1420.25440174 Eh
Zero-point correction 0.261397 Eh
Thermal correction to Energy 0.282896 Eh
Thermal correction to Enthalpy 0.283840 Eh
Thermal correction to Gibbs Free Energy 0.208910 Eh
Sum of electronic and zero-point Energies -1419.993005 Eh
Sum of electronic and thermal Energies -1419.971505 Eh
Sum of electronic and thermal Enthalpies -1419.970561 Eh
Sum of electronic and thermal Free Energies -1420.045492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6003 1.4556 -9.5616 9.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7652 -159.9893 -139.9549 11.6021 3.4834 2.2165

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