GENERAL INFO

Title: 000250752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O5S
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: -1365.21998096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7216 6.9449 2.5185 8.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5814 -137.6594 -128.4636 -7.7127 -10.5220 -2.8184

JOB |

Energies

Energy Value Units
SCF Done: -1365.21996952 Eh
Zero-point correction 0.262727 Eh
Thermal correction to Energy 0.283431 Eh
Thermal correction to Enthalpy 0.284375 Eh
Thermal correction to Gibbs Free Energy 0.212413 Eh
Sum of electronic and zero-point Energies -1364.957242 Eh
Sum of electronic and thermal Energies -1364.936538 Eh
Sum of electronic and thermal Enthalpies -1364.935594 Eh
Sum of electronic and thermal Free Energies -1365.007556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0705 5.0058 -2.5518 8.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6808 -131.9976 -128.1684 4.7018 -10.2909 -1.6084

Report data Creative Commons License
This HTML file Creative Commons License