GENERAL INFO

Title: 000006891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -989.113210398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8366 2.0594 0.9167 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7513 -88.8470 -88.6875 8.8670 7.4010 0.6921

JOB |

Energies

Energy Value Units
SCF Done: -989.113212932 Eh
Zero-point correction 0.183044 Eh
Thermal correction to Energy 0.196097 Eh
Thermal correction to Enthalpy 0.197042 Eh
Thermal correction to Gibbs Free Energy 0.143469 Eh
Sum of electronic and zero-point Energies -988.930169 Eh
Sum of electronic and thermal Energies -988.917116 Eh
Sum of electronic and thermal Enthalpies -988.916171 Eh
Sum of electronic and thermal Free Energies -988.969744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 2.6373 -0.7771 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2953 -93.1809 -87.9582 -5.9300 7.9157 0.7575

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