GENERAL INFO

Title: 000040784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 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: -972.825653889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5831 -0.3410 -1.1950 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6725 -84.4280 -86.1305 -5.3579 8.6516 -5.9641

JOB |

Energies

Energy Value Units
SCF Done: -972.825660905 Eh
Zero-point correction 0.259534 Eh
Thermal correction to Energy 0.276643 Eh
Thermal correction to Enthalpy 0.277587 Eh
Thermal correction to Gibbs Free Energy 0.211360 Eh
Sum of electronic and zero-point Energies -972.566127 Eh
Sum of electronic and thermal Energies -972.549018 Eh
Sum of electronic and thermal Enthalpies -972.548074 Eh
Sum of electronic and thermal Free Energies -972.614301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 0.2107 -1.2113 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7639 -83.0972 -87.5711 -5.7319 -9.3865 5.6641

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