GENERAL INFO

Title: 000184563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1248.47959029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3103 7.4103 0.0014 8.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8338 -112.4254 -110.6673 0.8223 0.0048 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1248.47956245 Eh
Zero-point correction 0.186317 Eh
Thermal correction to Energy 0.202166 Eh
Thermal correction to Enthalpy 0.203110 Eh
Thermal correction to Gibbs Free Energy 0.141551 Eh
Sum of electronic and zero-point Energies -1248.293245 Eh
Sum of electronic and thermal Energies -1248.277396 Eh
Sum of electronic and thermal Enthalpies -1248.276452 Eh
Sum of electronic and thermal Free Energies -1248.338011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5405 7.2714 -0.0014 8.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2381 -110.3979 -110.6672 -0.4430 0.0043 0.0007

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