GENERAL INFO

Title: 000006926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3 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: -910.459312485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6860 -2.1238 -1.0205 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9820 -63.7382 -77.7031 0.0819 -7.3767 -2.1529

JOB |

Energies

Energy Value Units
SCF Done: -910.459323379 Eh
Zero-point correction 0.125446 Eh
Thermal correction to Energy 0.136504 Eh
Thermal correction to Enthalpy 0.137448 Eh
Thermal correction to Gibbs Free Energy 0.088752 Eh
Sum of electronic and zero-point Energies -910.333878 Eh
Sum of electronic and thermal Energies -910.322819 Eh
Sum of electronic and thermal Enthalpies -910.321875 Eh
Sum of electronic and thermal Free Energies -910.370572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 1.7596 1.3012 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5771 -63.6037 -78.5832 -1.3157 6.9271 -0.6351

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