GENERAL INFO

Title: 000096722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64050
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: -949.692676772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6421 0.0286 -1.1359 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3693 -76.5975 -82.1561 -0.2638 11.0354 -0.3268

JOB |

Energies

Energy Value Units
SCF Done: -949.692686722 Eh
Zero-point correction 0.152814 Eh
Thermal correction to Energy 0.165578 Eh
Thermal correction to Enthalpy 0.166522 Eh
Thermal correction to Gibbs Free Energy 0.110535 Eh
Sum of electronic and zero-point Energies -949.539873 Eh
Sum of electronic and thermal Energies -949.527109 Eh
Sum of electronic and thermal Enthalpies -949.526165 Eh
Sum of electronic and thermal Free Energies -949.582152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6170 -0.0162 1.1501 1.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3333 -76.6425 -82.7007 0.6388 -10.8818 -0.0330

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