GENERAL INFO

Title: 000240363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O5S
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: -1398.27768613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3749 -0.8685 3.3097 6.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0729 -112.1533 -136.6801 8.8358 -1.8050 -18.6574

JOB |

Energies

Energy Value Units
SCF Done: -1398.27757268 Eh
Zero-point correction 0.260179 Eh
Thermal correction to Energy 0.279765 Eh
Thermal correction to Enthalpy 0.280709 Eh
Thermal correction to Gibbs Free Energy 0.211606 Eh
Sum of electronic and zero-point Energies -1398.017393 Eh
Sum of electronic and thermal Energies -1397.997808 Eh
Sum of electronic and thermal Enthalpies -1397.996864 Eh
Sum of electronic and thermal Free Energies -1398.065967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2478 1.6875 3.1947 6.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0421 -142.1585 -106.8781 6.0571 -9.3933 -12.2911

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