GENERAL INFO

Title: 000041382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1277.48671591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -3.6579 0.4626 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1247 -116.2981 -128.7935 -2.0927 -6.5695 3.6998

JOB |

Energies

Energy Value Units
SCF Done: -1277.48662640 Eh
Zero-point correction 0.319380 Eh
Thermal correction to Energy 0.341731 Eh
Thermal correction to Enthalpy 0.342676 Eh
Thermal correction to Gibbs Free Energy 0.265672 Eh
Sum of electronic and zero-point Energies -1277.167246 Eh
Sum of electronic and thermal Energies -1277.144895 Eh
Sum of electronic and thermal Enthalpies -1277.143951 Eh
Sum of electronic and thermal Free Energies -1277.220954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 3.6047 -0.9842 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7788 -116.1134 -130.0304 1.7237 5.9146 1.3479

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