GENERAL INFO

Title: 000221324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O5S
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: -1325.83708051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2811 0.4236 1.5463 6.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1379 -120.9067 -129.3794 -4.6343 13.0947 -1.9976

JOB |

Energies

Energy Value Units
SCF Done: -1325.83703517 Eh
Zero-point correction 0.230601 Eh
Thermal correction to Energy 0.248575 Eh
Thermal correction to Enthalpy 0.249519 Eh
Thermal correction to Gibbs Free Energy 0.181594 Eh
Sum of electronic and zero-point Energies -1325.606434 Eh
Sum of electronic and thermal Energies -1325.588460 Eh
Sum of electronic and thermal Enthalpies -1325.587516 Eh
Sum of electronic and thermal Free Energies -1325.655442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4179 -0.5407 -0.7342 6.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4009 -126.0123 -117.6500 11.6249 -10.0547 -1.3196

Report data Creative Commons License
This HTML file Creative Commons License