GENERAL INFO

Title: 000187473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1069.58400868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7065 0.6556 -0.0676 2.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4584 -99.7172 -113.3200 -1.9827 -6.0810 -1.4163

JOB |

Energies

Energy Value Units
SCF Done: -1069.58402049 Eh
Zero-point correction 0.254666 Eh
Thermal correction to Energy 0.270280 Eh
Thermal correction to Enthalpy 0.271224 Eh
Thermal correction to Gibbs Free Energy 0.210601 Eh
Sum of electronic and zero-point Energies -1069.329354 Eh
Sum of electronic and thermal Energies -1069.313740 Eh
Sum of electronic and thermal Enthalpies -1069.312796 Eh
Sum of electronic and thermal Free Energies -1069.373420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6386 0.6532 0.6085 2.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5377 -103.2407 -110.4503 2.0278 -2.6088 6.2850

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