GENERAL INFO

Title: 000150307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100040
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: -972.600808780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -0.7941 4.8075 4.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3348 -93.0670 -95.8852 4.8282 -6.6830 2.9924

JOB |

Energies

Energy Value Units
SCF Done: -972.600779839 Eh
Zero-point correction 0.257478 Eh
Thermal correction to Energy 0.274522 Eh
Thermal correction to Enthalpy 0.275466 Eh
Thermal correction to Gibbs Free Energy 0.210197 Eh
Sum of electronic and zero-point Energies -972.343302 Eh
Sum of electronic and thermal Energies -972.326258 Eh
Sum of electronic and thermal Enthalpies -972.325314 Eh
Sum of electronic and thermal Free Energies -972.390583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8222 0.0436 -4.8803 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2920 -91.9459 -96.3056 -4.1237 -6.8203 -2.0658

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