GENERAL INFO

Title: 000069246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 3 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: -949.711564889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5588 -0.9773 1.2773 6.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2175 -72.0718 -84.4043 3.9081 8.6542 -0.3947

JOB |

Energies

Energy Value Units
SCF Done: -949.711567113 Eh
Zero-point correction 0.152212 Eh
Thermal correction to Energy 0.165301 Eh
Thermal correction to Enthalpy 0.166245 Eh
Thermal correction to Gibbs Free Energy 0.112886 Eh
Sum of electronic and zero-point Energies -949.559355 Eh
Sum of electronic and thermal Energies -949.546266 Eh
Sum of electronic and thermal Enthalpies -949.545322 Eh
Sum of electronic and thermal Free Energies -949.598681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5118 1.0598 1.4409 6.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3796 -72.1331 -84.8275 3.8460 -8.1744 0.5131

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