GENERAL INFO

Title: 000068631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 3 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: -1134.00735078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1928 -4.2941 0.0479 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9898 -88.0305 -99.0838 11.4235 -0.0875 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -1134.00735514 Eh
Zero-point correction 0.154635 Eh
Thermal correction to Energy 0.168296 Eh
Thermal correction to Enthalpy 0.169241 Eh
Thermal correction to Gibbs Free Energy 0.111978 Eh
Sum of electronic and zero-point Energies -1133.852720 Eh
Sum of electronic and thermal Energies -1133.839059 Eh
Sum of electronic and thermal Enthalpies -1133.838115 Eh
Sum of electronic and thermal Free Energies -1133.895377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5599 -4.1750 0.0498 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3679 -86.6540 -99.0839 8.3417 -0.1073 0.0350

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