GENERAL INFO

Title: 000054962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -860.621542018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -5.3684 -0.0021 5.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0278 -85.0035 -82.9220 -0.0009 1.3462 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -860.621544453 Eh
Zero-point correction 0.261687 Eh
Thermal correction to Energy 0.276231 Eh
Thermal correction to Enthalpy 0.277175 Eh
Thermal correction to Gibbs Free Energy 0.218340 Eh
Sum of electronic and zero-point Energies -860.359857 Eh
Sum of electronic and thermal Energies -860.345313 Eh
Sum of electronic and thermal Enthalpies -860.344369 Eh
Sum of electronic and thermal Free Energies -860.403205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 5.3684 0.0028 5.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0356 -83.5590 -82.9142 0.0008 -1.3717 -0.0041

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