GENERAL INFO

Title: 000098138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1181.58969321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9586 7.4639 -1.1937 8.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5301 -123.3911 -119.4459 -11.5096 -4.2635 6.3472

JOB |

Energies

Energy Value Units
SCF Done: -1181.58967890 Eh
Zero-point correction 0.257660 Eh
Thermal correction to Energy 0.274205 Eh
Thermal correction to Enthalpy 0.275149 Eh
Thermal correction to Gibbs Free Energy 0.212514 Eh
Sum of electronic and zero-point Energies -1181.332019 Eh
Sum of electronic and thermal Energies -1181.315474 Eh
Sum of electronic and thermal Enthalpies -1181.314530 Eh
Sum of electronic and thermal Free Energies -1181.377165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5550 6.9914 -1.7835 8.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8608 -117.5377 -120.1541 -11.6765 -3.0954 6.5055

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