GENERAL INFO

Title: 000185267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.14548123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 -1.6193 2.5515 3.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6446 -111.1395 -113.1819 8.7287 -4.9091 8.4189

JOB |

Energies

Energy Value Units
SCF Done: -1073.14547910 Eh
Zero-point correction 0.320835 Eh
Thermal correction to Energy 0.339922 Eh
Thermal correction to Enthalpy 0.340866 Eh
Thermal correction to Gibbs Free Energy 0.271259 Eh
Sum of electronic and zero-point Energies -1072.824644 Eh
Sum of electronic and thermal Energies -1072.805557 Eh
Sum of electronic and thermal Enthalpies -1072.804613 Eh
Sum of electronic and thermal Free Energies -1072.874220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 -2.9614 -0.1639 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1065 -119.2127 -104.0318 -8.6961 4.1668 1.6934

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