GENERAL INFO

Title: 000135517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68872
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: -857.180708554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2465 2.2430 2.4590 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9972 -88.1412 -75.1951 -0.7406 4.2305 -2.5254

JOB |

Energies

Energy Value Units
SCF Done: -857.180772998 Eh
Zero-point correction 0.207556 Eh
Thermal correction to Energy 0.220026 Eh
Thermal correction to Enthalpy 0.220970 Eh
Thermal correction to Gibbs Free Energy 0.168176 Eh
Sum of electronic and zero-point Energies -856.973217 Eh
Sum of electronic and thermal Energies -856.960747 Eh
Sum of electronic and thermal Enthalpies -856.959803 Eh
Sum of electronic and thermal Free Energies -857.012597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1729 -2.2893 2.4230 3.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7897 -88.5961 -74.2892 -2.8210 -3.9671 3.1415

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