GENERAL INFO

Title: 000268634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4S
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: -1137.93368730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 2.1826 0.0979 4.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6920 -95.6215 -99.2703 2.8545 0.3972 -0.0578

JOB |

Energies

Energy Value Units
SCF Done: -1137.93367768 Eh
Zero-point correction 0.154120 Eh
Thermal correction to Energy 0.168197 Eh
Thermal correction to Enthalpy 0.169141 Eh
Thermal correction to Gibbs Free Energy 0.112408 Eh
Sum of electronic and zero-point Energies -1137.779558 Eh
Sum of electronic and thermal Energies -1137.765481 Eh
Sum of electronic and thermal Enthalpies -1137.764537 Eh
Sum of electronic and thermal Free Energies -1137.821270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7795 -2.0403 0.0009 4.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1942 -95.7382 -99.2614 2.6802 0.0119 0.0062

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