GENERAL INFO

Title: 000077084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 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: -861.799014075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4556 0.9924 0.2552 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1553 -85.1834 -85.9273 -11.3158 -2.1608 2.9898

JOB |

Energies

Energy Value Units
SCF Done: -861.799022679 Eh
Zero-point correction 0.280938 Eh
Thermal correction to Energy 0.297427 Eh
Thermal correction to Enthalpy 0.298371 Eh
Thermal correction to Gibbs Free Energy 0.234260 Eh
Sum of electronic and zero-point Energies -861.518085 Eh
Sum of electronic and thermal Energies -861.501596 Eh
Sum of electronic and thermal Enthalpies -861.500652 Eh
Sum of electronic and thermal Free Energies -861.564763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4260 -0.9277 0.5232 1.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0333 -87.2700 -84.6718 -10.3654 4.9279 -2.4062

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