GENERAL INFO

Title: 000298610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S
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: -874.716238328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2418 -1.3549 0.6351 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9500 -76.3879 -71.6439 -7.4555 4.5359 0.6883

JOB |

Energies

Energy Value Units
SCF Done: -874.716223137 Eh
Zero-point correction 0.149775 Eh
Thermal correction to Energy 0.160712 Eh
Thermal correction to Enthalpy 0.161656 Eh
Thermal correction to Gibbs Free Energy 0.111848 Eh
Sum of electronic and zero-point Energies -874.566448 Eh
Sum of electronic and thermal Energies -874.555512 Eh
Sum of electronic and thermal Enthalpies -874.554567 Eh
Sum of electronic and thermal Free Energies -874.604375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3148 1.4319 0.0513 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0857 -76.6651 -72.0406 8.0070 -0.7095 -1.1543

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