GENERAL INFO

Title: 000056190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 1 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: -1027.86437275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7096 -1.2236 -1.3227 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8994 -94.6595 -98.9663 -9.2863 -10.6621 1.0890

JOB |

Energies

Energy Value Units
SCF Done: -1027.86436340 Eh
Zero-point correction 0.261223 Eh
Thermal correction to Energy 0.278732 Eh
Thermal correction to Enthalpy 0.279676 Eh
Thermal correction to Gibbs Free Energy 0.212944 Eh
Sum of electronic and zero-point Energies -1027.603140 Eh
Sum of electronic and thermal Energies -1027.585631 Eh
Sum of electronic and thermal Enthalpies -1027.584687 Eh
Sum of electronic and thermal Free Energies -1027.651419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6594 -1.6168 -1.0012 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9387 -94.2774 -99.2353 -11.3937 -7.1877 -0.1872

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