GENERAL INFO

Title: 000184562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112594
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: -1248.47971059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 -0.0955 -0.0165 0.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1742 -123.2755 -110.6882 -34.1004 -0.0455 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1248.47968800 Eh
Zero-point correction 0.186490 Eh
Thermal correction to Energy 0.202362 Eh
Thermal correction to Enthalpy 0.203307 Eh
Thermal correction to Gibbs Free Energy 0.141444 Eh
Sum of electronic and zero-point Energies -1248.293198 Eh
Sum of electronic and thermal Energies -1248.277326 Eh
Sum of electronic and thermal Enthalpies -1248.276381 Eh
Sum of electronic and thermal Free Energies -1248.338244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 0.1413 0.0165 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6768 -126.9953 -110.6883 33.0927 0.0452 -0.0394

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