GENERAL INFO

Title: 000201464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 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: -1068.83764872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6539 -2.9227 0.0685 4.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5581 -111.8021 -96.8659 6.9380 4.3968 2.0178

JOB |

Energies

Energy Value Units
SCF Done: -1068.83761714 Eh
Zero-point correction 0.261789 Eh
Thermal correction to Energy 0.279416 Eh
Thermal correction to Enthalpy 0.280360 Eh
Thermal correction to Gibbs Free Energy 0.210887 Eh
Sum of electronic and zero-point Energies -1068.575828 Eh
Sum of electronic and thermal Energies -1068.558201 Eh
Sum of electronic and thermal Enthalpies -1068.557257 Eh
Sum of electronic and thermal Free Energies -1068.626730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5704 -3.0148 0.2493 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6575 -113.1848 -96.5565 -5.8320 5.0719 -0.1376

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