GENERAL INFO

Title: 000078858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -874.537344779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0959 -3.0993 3.7743 7.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0479 -72.1233 -72.8436 -6.8848 7.2184 2.3445

JOB |

Energies

Energy Value Units
SCF Done: -874.537340830 Eh
Zero-point correction 0.148617 Eh
Thermal correction to Energy 0.160299 Eh
Thermal correction to Enthalpy 0.161243 Eh
Thermal correction to Gibbs Free Energy 0.110273 Eh
Sum of electronic and zero-point Energies -874.388724 Eh
Sum of electronic and thermal Energies -874.377042 Eh
Sum of electronic and thermal Enthalpies -874.376098 Eh
Sum of electronic and thermal Free Energies -874.427068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7842 -3.0839 4.1737 7.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4672 -72.3839 -73.8302 -5.5477 6.5483 2.8915

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