GENERAL INFO

Title: 000031898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19910
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: -1274.92351353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6568 -5.3902 2.3027 8.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4086 -116.7554 -124.8660 -15.4230 1.4527 -2.8269

JOB |

Energies

Energy Value Units
SCF Done: -1274.92347886 Eh
Zero-point correction 0.273323 Eh
Thermal correction to Energy 0.293971 Eh
Thermal correction to Enthalpy 0.294915 Eh
Thermal correction to Gibbs Free Energy 0.220098 Eh
Sum of electronic and zero-point Energies -1274.650156 Eh
Sum of electronic and thermal Energies -1274.629508 Eh
Sum of electronic and thermal Enthalpies -1274.628564 Eh
Sum of electronic and thermal Free Energies -1274.703381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6173 5.5138 -2.1167 8.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9333 -116.9583 -125.5058 13.5482 -0.6508 -1.5102

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