GENERAL INFO

Title: 000080658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1100.95817312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6845 0.1324 1.3240 5.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6971 -105.5783 -103.9288 2.1408 -11.5263 0.6345

JOB |

Energies

Energy Value Units
SCF Done: -1100.95814761 Eh
Zero-point correction 0.170186 Eh
Thermal correction to Energy 0.184172 Eh
Thermal correction to Enthalpy 0.185117 Eh
Thermal correction to Gibbs Free Energy 0.129215 Eh
Sum of electronic and zero-point Energies -1100.787962 Eh
Sum of electronic and thermal Energies -1100.773975 Eh
Sum of electronic and thermal Enthalpies -1100.773031 Eh
Sum of electronic and thermal Free Energies -1100.828932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7325 -0.2322 1.0827 5.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2184 -103.5330 -104.1685 -5.8848 -10.9639 2.9579

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