GENERAL INFO

Title: 000113976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 3 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: -1069.52955499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9558 3.6304 4.0284 5.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9595 -103.8824 -107.5099 -12.5874 -12.5784 2.4220

JOB |

Energies

Energy Value Units
SCF Done: -1069.52951275 Eh
Zero-point correction 0.334008 Eh
Thermal correction to Energy 0.354467 Eh
Thermal correction to Enthalpy 0.355412 Eh
Thermal correction to Gibbs Free Energy 0.282037 Eh
Sum of electronic and zero-point Energies -1069.195505 Eh
Sum of electronic and thermal Energies -1069.175045 Eh
Sum of electronic and thermal Enthalpies -1069.174101 Eh
Sum of electronic and thermal Free Energies -1069.247476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 3.7416 4.3302 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6690 -113.0826 -106.5820 -7.4153 -13.2569 -2.9979

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