GENERAL INFO

Title: 000002558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 5 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: -1324.73704693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0588 1.6183 3.8694 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9905 -125.9058 -119.5579 21.1525 21.4761 5.4168

JOB |

Energies

Energy Value Units
SCF Done: -1324.73703185 Eh
Zero-point correction 0.208728 Eh
Thermal correction to Energy 0.228791 Eh
Thermal correction to Enthalpy 0.229736 Eh
Thermal correction to Gibbs Free Energy 0.156576 Eh
Sum of electronic and zero-point Energies -1324.528304 Eh
Sum of electronic and thermal Energies -1324.508240 Eh
Sum of electronic and thermal Enthalpies -1324.507296 Eh
Sum of electronic and thermal Free Energies -1324.580456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3285 1.4422 -3.9251 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3791 -125.6492 -121.3524 -20.0055 19.9010 -4.6579

Report data Creative Commons License
This HTML file Creative Commons License