GENERAL INFO

Title: 000246363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2OS
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: -857.248708718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6172 1.0629 0.2450 2.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0248 -75.8593 -75.4972 3.3202 -1.0990 0.9039

JOB |

Energies

Energy Value Units
SCF Done: -857.248593901 Eh
Zero-point correction 0.209440 Eh
Thermal correction to Energy 0.221717 Eh
Thermal correction to Enthalpy 0.222661 Eh
Thermal correction to Gibbs Free Energy 0.170490 Eh
Sum of electronic and zero-point Energies -857.039154 Eh
Sum of electronic and thermal Energies -857.026877 Eh
Sum of electronic and thermal Enthalpies -857.025933 Eh
Sum of electronic and thermal Free Energies -857.078104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5147 -1.2663 -0.3387 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5969 -76.6843 -75.4980 -2.8804 1.1209 0.6747

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