GENERAL INFO

Title: 000084929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109341
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: -988.927663444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8504 -5.7087 3.4421 7.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9122 -87.8102 -86.7721 10.4004 -8.8810 -3.8139

JOB |

Energies

Energy Value Units
SCF Done: -988.927682001 Eh
Zero-point correction 0.183316 Eh
Thermal correction to Energy 0.195758 Eh
Thermal correction to Enthalpy 0.196702 Eh
Thermal correction to Gibbs Free Energy 0.145115 Eh
Sum of electronic and zero-point Energies -988.744366 Eh
Sum of electronic and thermal Energies -988.731924 Eh
Sum of electronic and thermal Enthalpies -988.730980 Eh
Sum of electronic and thermal Free Energies -988.782567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8477 6.1412 -0.2117 7.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5044 -75.9421 -90.7207 11.5520 0.4111 -3.2555

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