GENERAL INFO

Title: 000113695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -877.803742711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7009 -1.9024 -1.1467 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4694 -76.6173 -84.7086 -9.6021 -2.9151 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -877.803710108 Eh
Zero-point correction 0.267667 Eh
Thermal correction to Energy 0.284102 Eh
Thermal correction to Enthalpy 0.285046 Eh
Thermal correction to Gibbs Free Energy 0.222013 Eh
Sum of electronic and zero-point Energies -877.536043 Eh
Sum of electronic and thermal Energies -877.519608 Eh
Sum of electronic and thermal Enthalpies -877.518664 Eh
Sum of electronic and thermal Free Energies -877.581697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 0.5462 -1.0199 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4379 -82.2300 -85.1570 0.3087 0.7250 1.0351

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