GENERAL INFO

Title: 000006622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1274.96571239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2576 6.3420 -1.3135 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4665 -145.5412 -115.3557 44.7603 -1.1414 2.3787

JOB |

Energies

Energy Value Units
SCF Done: -1274.96570096 Eh
Zero-point correction 0.278115 Eh
Thermal correction to Energy 0.298100 Eh
Thermal correction to Enthalpy 0.299045 Eh
Thermal correction to Gibbs Free Energy 0.227500 Eh
Sum of electronic and zero-point Energies -1274.687586 Eh
Sum of electronic and thermal Energies -1274.667601 Eh
Sum of electronic and thermal Enthalpies -1274.666656 Eh
Sum of electronic and thermal Free Energies -1274.738201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 6.3516 1.1963 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5689 -143.9285 -115.2100 -45.3930 -0.0909 -1.8675

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