GENERAL INFO

Title: 000069034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42825
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: -1144.53314616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 7.9892 1.9880 8.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8963 -126.7648 -108.8860 7.6346 5.5063 -4.6202

JOB |

Energies

Energy Value Units
SCF Done: -1144.53318677 Eh
Zero-point correction 0.254125 Eh
Thermal correction to Energy 0.271788 Eh
Thermal correction to Enthalpy 0.272732 Eh
Thermal correction to Gibbs Free Energy 0.206017 Eh
Sum of electronic and zero-point Energies -1144.279062 Eh
Sum of electronic and thermal Energies -1144.261399 Eh
Sum of electronic and thermal Enthalpies -1144.260455 Eh
Sum of electronic and thermal Free Energies -1144.327170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 7.9989 -1.9635 8.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3931 -125.3263 -108.8931 -6.5715 5.1830 4.3880

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