GENERAL INFO

Title: 000191815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 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: -1098.75955515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 2.8886 1.6240 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6637 -86.0475 -95.8108 -1.8958 -4.3323 -6.5694

JOB |

Energies

Energy Value Units
SCF Done: -1098.75956809 Eh
Zero-point correction 0.126025 Eh
Thermal correction to Energy 0.139720 Eh
Thermal correction to Enthalpy 0.140664 Eh
Thermal correction to Gibbs Free Energy 0.082839 Eh
Sum of electronic and zero-point Energies -1098.633543 Eh
Sum of electronic and thermal Energies -1098.619848 Eh
Sum of electronic and thermal Enthalpies -1098.618904 Eh
Sum of electronic and thermal Free Energies -1098.676729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5788 -2.8195 1.4892 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5614 -86.0964 -96.2812 -3.2685 4.6022 6.9512

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