GENERAL INFO

Title: 000145994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3 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: -1221.06140667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 2.1410 -0.8121 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3166 -112.2086 -121.7606 8.1828 -8.7678 -0.9062

JOB |

Energies

Energy Value Units
SCF Done: -1221.06141085 Eh
Zero-point correction 0.284863 Eh
Thermal correction to Energy 0.303059 Eh
Thermal correction to Enthalpy 0.304004 Eh
Thermal correction to Gibbs Free Energy 0.236393 Eh
Sum of electronic and zero-point Energies -1220.776548 Eh
Sum of electronic and thermal Energies -1220.758351 Eh
Sum of electronic and thermal Enthalpies -1220.757407 Eh
Sum of electronic and thermal Free Energies -1220.825018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2570 -1.8570 0.1964 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0657 -112.0045 -115.7523 -4.5264 7.9747 -4.6153

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