GENERAL INFO

Title: 000129837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1277.52339518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 -3.7304 2.2311 4.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6486 -134.0017 -119.1354 -1.3671 2.6225 8.7716

JOB |

Energies

Energy Value Units
SCF Done: -1277.52336080 Eh
Zero-point correction 0.321332 Eh
Thermal correction to Energy 0.342670 Eh
Thermal correction to Enthalpy 0.343614 Eh
Thermal correction to Gibbs Free Energy 0.267933 Eh
Sum of electronic and zero-point Energies -1277.202029 Eh
Sum of electronic and thermal Energies -1277.180691 Eh
Sum of electronic and thermal Enthalpies -1277.179747 Eh
Sum of electronic and thermal Free Energies -1277.255428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 4.3010 0.5671 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7863 -137.2742 -114.6349 -0.2845 -2.6371 0.1961

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