GENERAL INFO

Title: 000235541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4S
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: -1139.03487099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5020 1.8419 -1.3391 7.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6611 -88.8102 -107.8925 2.0791 9.6041 0.7998

JOB |

Energies

Energy Value Units
SCF Done: -1139.03486662 Eh
Zero-point correction 0.175213 Eh
Thermal correction to Energy 0.190289 Eh
Thermal correction to Enthalpy 0.191234 Eh
Thermal correction to Gibbs Free Energy 0.133130 Eh
Sum of electronic and zero-point Energies -1138.859654 Eh
Sum of electronic and thermal Energies -1138.844577 Eh
Sum of electronic and thermal Enthalpies -1138.843633 Eh
Sum of electronic and thermal Free Energies -1138.901737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5600 1.4869 1.4481 7.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9967 -89.0551 -108.2655 -2.2889 9.1106 -0.5530

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