GENERAL INFO

Title: 000050196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 5 S 2
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: -1947.55149887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3831 1.9975 -3.8816 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3367 -163.9420 -152.2484 -9.3331 -12.9363 -1.6531

JOB |

Energies

Energy Value Units
SCF Done: -1947.55149691 Eh
Zero-point correction 0.262704 Eh
Thermal correction to Energy 0.287511 Eh
Thermal correction to Enthalpy 0.288455 Eh
Thermal correction to Gibbs Free Energy 0.204839 Eh
Sum of electronic and zero-point Energies -1947.288793 Eh
Sum of electronic and thermal Energies -1947.263986 Eh
Sum of electronic and thermal Enthalpies -1947.263041 Eh
Sum of electronic and thermal Free Energies -1947.346658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 3.9752 1.4918 4.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0073 -151.4497 -159.9986 12.3375 -17.8663 -0.9113

Report data Creative Commons License
This HTML file Creative Commons License