GENERAL INFO

Title: 000117677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -857.239678104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 -3.3758 -2.3034 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3042 -85.1692 -76.9723 0.1335 0.0151 0.6879

JOB |

Energies

Energy Value Units
SCF Done: -857.239652686 Eh
Zero-point correction 0.210026 Eh
Thermal correction to Energy 0.221600 Eh
Thermal correction to Enthalpy 0.222544 Eh
Thermal correction to Gibbs Free Energy 0.171414 Eh
Sum of electronic and zero-point Energies -857.029627 Eh
Sum of electronic and thermal Energies -857.018053 Eh
Sum of electronic and thermal Enthalpies -857.017109 Eh
Sum of electronic and thermal Free Energies -857.068238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 3.4930 2.1218 4.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3030 -83.8449 -77.1458 -0.0929 0.0088 1.4252

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