GENERAL INFO

Title: 000118519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2 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: -898.779054866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 -0.7958 -2.9400 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6582 -83.5838 -89.8715 -0.6986 -1.9142 -5.1087

JOB |

Energies

Energy Value Units
SCF Done: -898.778940660 Eh
Zero-point correction 0.275462 Eh
Thermal correction to Energy 0.292718 Eh
Thermal correction to Enthalpy 0.293662 Eh
Thermal correction to Gibbs Free Energy 0.229495 Eh
Sum of electronic and zero-point Energies -898.503479 Eh
Sum of electronic and thermal Energies -898.486223 Eh
Sum of electronic and thermal Enthalpies -898.485279 Eh
Sum of electronic and thermal Free Energies -898.549446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -0.6790 -2.9758 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5645 -80.8222 -92.7263 0.5510 1.2923 0.0122

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