GENERAL INFO

Title: 000119570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -952.743577967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 -0.5603 -0.8187 1.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0229 -88.6530 -96.5910 -9.0529 2.1487 -0.9286

JOB |

Energies

Energy Value Units
SCF Done: -952.743628578 Eh
Zero-point correction 0.261365 Eh
Thermal correction to Energy 0.276518 Eh
Thermal correction to Enthalpy 0.277462 Eh
Thermal correction to Gibbs Free Energy 0.218713 Eh
Sum of electronic and zero-point Energies -952.482263 Eh
Sum of electronic and thermal Energies -952.467111 Eh
Sum of electronic and thermal Enthalpies -952.466166 Eh
Sum of electronic and thermal Free Energies -952.524915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 -0.5156 0.8459 1.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4572 -89.3159 -96.6778 8.5358 1.5306 0.5511

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