GENERAL INFO

Title: 000117052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.66681804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9704 -2.5607 -1.2177 7.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8403 -86.4319 -86.3571 6.6873 -9.0499 0.5797

JOB |

Energies

Energy Value Units
SCF Done: -1030.66685133 Eh
Zero-point correction 0.240464 Eh
Thermal correction to Energy 0.255315 Eh
Thermal correction to Enthalpy 0.256259 Eh
Thermal correction to Gibbs Free Energy 0.196153 Eh
Sum of electronic and zero-point Energies -1030.426388 Eh
Sum of electronic and thermal Energies -1030.411536 Eh
Sum of electronic and thermal Enthalpies -1030.410592 Eh
Sum of electronic and thermal Free Energies -1030.470698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4754 -3.5912 -0.1654 7.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3785 -85.0428 -88.5765 1.6005 -4.4440 -0.1076

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