GENERAL INFO

Title: 000137739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -973.844394292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 -1.6169 5.0958 5.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7324 -89.1784 -100.7498 -0.5080 -2.6179 1.4343

JOB |

Energies

Energy Value Units
SCF Done: -973.844258895 Eh
Zero-point correction 0.278972 Eh
Thermal correction to Energy 0.297228 Eh
Thermal correction to Enthalpy 0.298172 Eh
Thermal correction to Gibbs Free Energy 0.231096 Eh
Sum of electronic and zero-point Energies -973.565287 Eh
Sum of electronic and thermal Energies -973.547031 Eh
Sum of electronic and thermal Enthalpies -973.546087 Eh
Sum of electronic and thermal Free Energies -973.613163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4423 -0.4769 -5.1602 5.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6576 -89.2731 -99.0095 -0.3151 -5.0970 0.7817

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