GENERAL INFO

Title: 000006934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3240
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: -949.715607524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4975 2.7547 1.1213 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6492 -69.1462 -84.2564 1.9232 6.7199 -3.6364

JOB |

Energies

Energy Value Units
SCF Done: -949.715605601 Eh
Zero-point correction 0.152397 Eh
Thermal correction to Energy 0.165362 Eh
Thermal correction to Enthalpy 0.166306 Eh
Thermal correction to Gibbs Free Energy 0.113024 Eh
Sum of electronic and zero-point Energies -949.563209 Eh
Sum of electronic and thermal Energies -949.550243 Eh
Sum of electronic and thermal Enthalpies -949.549299 Eh
Sum of electronic and thermal Free Energies -949.602581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5539 2.6104 1.2782 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0980 -68.3877 -84.7806 0.6563 6.6293 -2.7906

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