GENERAL INFO

Title: 000158999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2 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: -1110.20605048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 1.4412 0.4981 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5194 -111.1950 -116.1177 -5.8980 6.5140 -2.1003

JOB |

Energies

Energy Value Units
SCF Done: -1110.20599971 Eh
Zero-point correction 0.319852 Eh
Thermal correction to Energy 0.338050 Eh
Thermal correction to Enthalpy 0.338994 Eh
Thermal correction to Gibbs Free Energy 0.273602 Eh
Sum of electronic and zero-point Energies -1109.886148 Eh
Sum of electronic and thermal Energies -1109.867950 Eh
Sum of electronic and thermal Enthalpies -1109.867005 Eh
Sum of electronic and thermal Free Energies -1109.932398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 -1.4084 -0.6080 1.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9926 -110.8018 -116.8012 6.4275 -5.1652 -1.3007

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