GENERAL INFO

Title: 000282626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2S
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: -912.691665240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7141 -0.6683 1.2787 5.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4319 -72.6072 -78.4266 -5.8471 1.7537 -1.8432

JOB |

Energies

Energy Value Units
SCF Done: -912.691648206 Eh
Zero-point correction 0.154943 Eh
Thermal correction to Energy 0.166448 Eh
Thermal correction to Enthalpy 0.167392 Eh
Thermal correction to Gibbs Free Energy 0.116674 Eh
Sum of electronic and zero-point Energies -912.536705 Eh
Sum of electronic and thermal Energies -912.525200 Eh
Sum of electronic and thermal Enthalpies -912.524256 Eh
Sum of electronic and thermal Free Energies -912.574974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0630 -2.4370 1.7773 5.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9007 -78.8777 -78.5672 -7.8124 2.3962 -0.2424

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