GENERAL INFO

Title: 000114821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 4 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: -1249.47549669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5975 -3.6979 3.1921 5.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2553 -115.2260 -115.8568 -7.4003 2.8148 4.3051

JOB |

Energies

Energy Value Units
SCF Done: -1249.47553193 Eh
Zero-point correction 0.204570 Eh
Thermal correction to Energy 0.222909 Eh
Thermal correction to Enthalpy 0.223853 Eh
Thermal correction to Gibbs Free Energy 0.155790 Eh
Sum of electronic and zero-point Energies -1249.270961 Eh
Sum of electronic and thermal Energies -1249.252623 Eh
Sum of electronic and thermal Enthalpies -1249.251678 Eh
Sum of electronic and thermal Free Energies -1249.319742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -3.1772 -3.9860 5.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4127 -114.9183 -119.1566 -1.9741 -2.1556 -5.1941

Report data Creative Commons License
This HTML file Creative Commons License