GENERAL INFO

Title: 000113661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1030.27736711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 -0.3342 -2.5338 2.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8259 -97.5419 -104.8137 -1.1893 8.1721 -12.0192

JOB |

Energies

Energy Value Units
SCF Done: -1030.27736658 Eh
Zero-point correction 0.306161 Eh
Thermal correction to Energy 0.325739 Eh
Thermal correction to Enthalpy 0.326683 Eh
Thermal correction to Gibbs Free Energy 0.255511 Eh
Sum of electronic and zero-point Energies -1029.971206 Eh
Sum of electronic and thermal Energies -1029.951628 Eh
Sum of electronic and thermal Enthalpies -1029.950684 Eh
Sum of electronic and thermal Free Energies -1030.021856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 -0.5877 2.4838 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4479 -99.7072 -102.6170 0.2439 8.7336 11.7149

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