GENERAL INFO

Title: 000066472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1199.82055570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2698 2.9390 -5.3746 6.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9170 -116.5279 -123.7585 -4.2257 -8.8033 9.3940

JOB |

Energies

Energy Value Units
SCF Done: -1199.82055439 Eh
Zero-point correction 0.272555 Eh
Thermal correction to Energy 0.291291 Eh
Thermal correction to Enthalpy 0.292235 Eh
Thermal correction to Gibbs Free Energy 0.224305 Eh
Sum of electronic and zero-point Energies -1199.548000 Eh
Sum of electronic and thermal Energies -1199.529263 Eh
Sum of electronic and thermal Enthalpies -1199.528319 Eh
Sum of electronic and thermal Free Energies -1199.596250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 2.6098 -5.6089 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6221 -114.9707 -124.0432 -3.6756 -9.5920 6.9575

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