GENERAL INFO

Title: 000170373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 4 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: -1299.62321676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 -0.8029 -2.5770 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4840 -125.8335 -131.1031 -12.7076 -27.6403 15.7783

JOB |

Energies

Energy Value Units
SCF Done: -1299.62315093 Eh
Zero-point correction 0.349336 Eh
Thermal correction to Energy 0.372648 Eh
Thermal correction to Enthalpy 0.373592 Eh
Thermal correction to Gibbs Free Energy 0.294156 Eh
Sum of electronic and zero-point Energies -1299.273815 Eh
Sum of electronic and thermal Energies -1299.250503 Eh
Sum of electronic and thermal Enthalpies -1299.249558 Eh
Sum of electronic and thermal Free Energies -1299.328995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 -1.6142 2.4796 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0471 -125.9833 -136.7710 15.7818 -25.7316 -9.9726

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