GENERAL INFO

Title: 000270859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5S
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: -1419.38422101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5734 2.8113 1.8103 7.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4694 -109.5135 -131.9148 -19.7617 1.3284 -11.1115

JOB |

Energies

Energy Value Units
SCF Done: -1419.38420600 Eh
Zero-point correction 0.258415 Eh
Thermal correction to Energy 0.278803 Eh
Thermal correction to Enthalpy 0.279748 Eh
Thermal correction to Gibbs Free Energy 0.207035 Eh
Sum of electronic and zero-point Energies -1419.125791 Eh
Sum of electronic and thermal Energies -1419.105403 Eh
Sum of electronic and thermal Enthalpies -1419.104458 Eh
Sum of electronic and thermal Free Energies -1419.177171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9513 1.6245 -1.8531 7.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8579 -103.4223 -134.6033 8.8420 0.1203 7.0713

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