GENERAL INFO

Title: 000007022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1139.02928290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8561 0.1626 -1.3472 9.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8704 -97.6274 -107.9934 1.3481 9.8487 0.3857

JOB |

Energies

Energy Value Units
SCF Done: -1139.02924384 Eh
Zero-point correction 0.173737 Eh
Thermal correction to Energy 0.188725 Eh
Thermal correction to Enthalpy 0.189669 Eh
Thermal correction to Gibbs Free Energy 0.131698 Eh
Sum of electronic and zero-point Energies -1138.855507 Eh
Sum of electronic and thermal Energies -1138.840519 Eh
Sum of electronic and thermal Enthalpies -1138.839575 Eh
Sum of electronic and thermal Free Energies -1138.897546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8283 -0.2571 1.5232 9.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1261 -97.7304 -108.3556 -0.7267 8.9903 0.0194

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