GENERAL INFO

Title: 000075072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1099.74624001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9953 -3.7961 0.3226 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4202 -86.5530 -101.0124 12.8353 -5.0979 -4.4253

JOB |

Energies

Energy Value Units
SCF Done: -1099.74624571 Eh
Zero-point correction 0.145828 Eh
Thermal correction to Energy 0.159389 Eh
Thermal correction to Enthalpy 0.160333 Eh
Thermal correction to Gibbs Free Energy 0.104867 Eh
Sum of electronic and zero-point Energies -1099.600417 Eh
Sum of electronic and thermal Energies -1099.586857 Eh
Sum of electronic and thermal Enthalpies -1099.585912 Eh
Sum of electronic and thermal Free Energies -1099.641379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9604 -0.1666 -0.2241 7.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7474 -75.0378 -102.5290 -5.7652 -1.1511 0.3488

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