GENERAL INFO

Title: 000049176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1240.71912816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1814 -2.4352 0.8769 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3943 -128.7315 -132.4604 1.6718 4.7453 0.1323

JOB |

Energies

Energy Value Units
SCF Done: -1240.71921986 Eh
Zero-point correction 0.339998 Eh
Thermal correction to Energy 0.361977 Eh
Thermal correction to Enthalpy 0.362921 Eh
Thermal correction to Gibbs Free Energy 0.286151 Eh
Sum of electronic and zero-point Energies -1240.379222 Eh
Sum of electronic and thermal Energies -1240.357243 Eh
Sum of electronic and thermal Enthalpies -1240.356299 Eh
Sum of electronic and thermal Free Energies -1240.433068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4456 -2.2122 -1.0538 2.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2184 -129.6192 -132.5285 -0.3663 3.6171 0.7674

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