GENERAL INFO

Title: 000030338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1223.30506011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9323 0.8517 4.3452 5.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8405 -128.5858 -126.2473 -23.5084 20.8670 3.6389

JOB |

Energies

Energy Value Units
SCF Done: -1223.30506208 Eh
Zero-point correction 0.324306 Eh
Thermal correction to Energy 0.346378 Eh
Thermal correction to Enthalpy 0.347323 Eh
Thermal correction to Gibbs Free Energy 0.272264 Eh
Sum of electronic and zero-point Energies -1222.980756 Eh
Sum of electronic and thermal Energies -1222.958684 Eh
Sum of electronic and thermal Enthalpies -1222.957740 Eh
Sum of electronic and thermal Free Energies -1223.032798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9316 1.1084 4.2875 5.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1748 -128.5829 -126.8708 -22.0823 21.5275 4.0067

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