GENERAL INFO

Title: 000163121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 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: -1301.24989938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4882 5.1353 0.8821 9.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6737 -127.7219 -115.5802 17.0794 12.3227 -1.1852

JOB |

Energies

Energy Value Units
SCF Done: -1301.24991997 Eh
Zero-point correction 0.156730 Eh
Thermal correction to Energy 0.172799 Eh
Thermal correction to Enthalpy 0.173743 Eh
Thermal correction to Gibbs Free Energy 0.110082 Eh
Sum of electronic and zero-point Energies -1301.093190 Eh
Sum of electronic and thermal Energies -1301.077121 Eh
Sum of electronic and thermal Enthalpies -1301.076177 Eh
Sum of electronic and thermal Free Energies -1301.139838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7716 -4.7753 -0.1225 9.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9143 -128.6286 -115.1920 19.5367 -8.3152 -2.2295

Report data Creative Commons License
This HTML file Creative Commons License