GENERAL INFO

Title: 000183304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1181.24979681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1300 0.8363 -0.0829 0.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4495 -117.8841 -117.6806 -1.2289 -2.0278 7.2814

JOB |

Energies

Energy Value Units
SCF Done: -1181.24977859 Eh
Zero-point correction 0.308242 Eh
Thermal correction to Energy 0.327513 Eh
Thermal correction to Enthalpy 0.328457 Eh
Thermal correction to Gibbs Free Energy 0.257357 Eh
Sum of electronic and zero-point Energies -1180.941536 Eh
Sum of electronic and thermal Energies -1180.922266 Eh
Sum of electronic and thermal Enthalpies -1180.921322 Eh
Sum of electronic and thermal Free Energies -1180.992421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 -0.6229 0.0072 0.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5489 -115.2094 -116.2338 2.4294 -4.2199 6.2260

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