GENERAL INFO

Title: 000102577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2 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: -835.455660117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 0.4006 2.0953 2.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9374 -55.9967 -66.2445 -1.6409 2.6815 1.1391

JOB |

Energies

Energy Value Units
SCF Done: -835.455648348 Eh
Zero-point correction 0.122686 Eh
Thermal correction to Energy 0.132830 Eh
Thermal correction to Enthalpy 0.133775 Eh
Thermal correction to Gibbs Free Energy 0.084643 Eh
Sum of electronic and zero-point Energies -835.332962 Eh
Sum of electronic and thermal Energies -835.322818 Eh
Sum of electronic and thermal Enthalpies -835.321874 Eh
Sum of electronic and thermal Free Energies -835.371005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.1264 1.6919 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8709 -56.7447 -66.2527 0.8342 3.3161 -3.3473

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