GENERAL INFO

Title: 000028193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 2 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: -873.550561962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6875 -0.2752 0.2169 3.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8133 -75.8126 -76.0660 -6.6267 -2.9048 0.6133

JOB |

Energies

Energy Value Units
SCF Done: -873.550529930 Eh
Zero-point correction 0.127400 Eh
Thermal correction to Energy 0.137741 Eh
Thermal correction to Enthalpy 0.138685 Eh
Thermal correction to Gibbs Free Energy 0.091471 Eh
Sum of electronic and zero-point Energies -873.423130 Eh
Sum of electronic and thermal Energies -873.412789 Eh
Sum of electronic and thermal Enthalpies -873.411845 Eh
Sum of electronic and thermal Free Energies -873.459059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6677 0.5167 0.0001 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0203 -76.7508 -76.3516 -5.3942 -0.0128 0.0040

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