GENERAL INFO

Title: 000290217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO3S
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: -949.865963995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 -0.7182 0.0001 1.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0074 -64.6556 -80.6756 1.8774 -0.0015 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -949.865968982 Eh
Zero-point correction 0.154456 Eh
Thermal correction to Energy 0.166300 Eh
Thermal correction to Enthalpy 0.167244 Eh
Thermal correction to Gibbs Free Energy 0.116755 Eh
Sum of electronic and zero-point Energies -949.711513 Eh
Sum of electronic and thermal Energies -949.699669 Eh
Sum of electronic and thermal Enthalpies -949.698725 Eh
Sum of electronic and thermal Free Energies -949.749214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 0.7006 0.0001 1.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4339 -64.6246 -80.6759 2.0120 0.0016 -0.0019

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