GENERAL INFO

Title: 000126116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1210.40789025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5491 1.8912 2.8801 8.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9295 -112.2816 -101.9380 1.8832 5.7092 -3.4314

JOB |

Energies

Energy Value Units
SCF Done: -1210.40793875 Eh
Zero-point correction 0.174739 Eh
Thermal correction to Energy 0.192672 Eh
Thermal correction to Enthalpy 0.193616 Eh
Thermal correction to Gibbs Free Energy 0.126223 Eh
Sum of electronic and zero-point Energies -1210.233200 Eh
Sum of electronic and thermal Energies -1210.215267 Eh
Sum of electronic and thermal Enthalpies -1210.214322 Eh
Sum of electronic and thermal Free Energies -1210.281716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3486 3.7957 -0.6709 8.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8443 -103.8080 -107.4759 5.9843 -0.1329 5.2074

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