GENERAL INFO

Title: 000006924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -874.553053378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3389 -0.9472 -3.1546 4.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8818 -71.7395 -75.6958 -3.6324 -10.9709 -0.4597

JOB |

Energies

Energy Value Units
SCF Done: -874.553085960 Eh
Zero-point correction 0.148612 Eh
Thermal correction to Energy 0.160225 Eh
Thermal correction to Enthalpy 0.161169 Eh
Thermal correction to Gibbs Free Energy 0.111526 Eh
Sum of electronic and zero-point Energies -874.404474 Eh
Sum of electronic and thermal Energies -874.392861 Eh
Sum of electronic and thermal Enthalpies -874.391917 Eh
Sum of electronic and thermal Free Energies -874.441560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2971 1.1606 3.1269 4.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8246 -71.5159 -76.1549 4.3671 9.5565 -0.5638

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