GENERAL INFO

Title: 000094958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -1144.53726025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3495 -5.0681 -3.6567 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1190 -123.8893 -110.7698 -2.6329 1.0063 -12.4387

JOB |

Energies

Energy Value Units
SCF Done: -1144.53725617 Eh
Zero-point correction 0.254836 Eh
Thermal correction to Energy 0.273095 Eh
Thermal correction to Enthalpy 0.274039 Eh
Thermal correction to Gibbs Free Energy 0.204514 Eh
Sum of electronic and zero-point Energies -1144.282420 Eh
Sum of electronic and thermal Energies -1144.264161 Eh
Sum of electronic and thermal Enthalpies -1144.263217 Eh
Sum of electronic and thermal Free Energies -1144.332742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5448 -4.5459 -4.2217 6.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1961 -118.7968 -113.8990 -3.2580 -0.0672 -12.7102

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