GENERAL INFO

Title: 000028298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 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: -915.848286259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0890 -0.0078 1.3413 2.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8652 -87.7862 -90.4761 0.7955 -0.0319 0.6572

JOB |

Energies

Energy Value Units
SCF Done: -915.848211728 Eh
Zero-point correction 0.275465 Eh
Thermal correction to Energy 0.290855 Eh
Thermal correction to Enthalpy 0.291800 Eh
Thermal correction to Gibbs Free Energy 0.230781 Eh
Sum of electronic and zero-point Energies -915.572747 Eh
Sum of electronic and thermal Energies -915.557356 Eh
Sum of electronic and thermal Enthalpies -915.556412 Eh
Sum of electronic and thermal Free Energies -915.617431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0246 0.3989 -1.3792 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7191 -87.3728 -89.9265 -1.7965 1.1259 -0.4001

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