GENERAL INFO

Title: 000064314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1070.50273677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 -0.9204 2.3313 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0780 -111.9266 -109.6439 -6.0200 13.2794 1.5116

JOB |

Energies

Energy Value Units
SCF Done: -1070.50261735 Eh
Zero-point correction 0.348687 Eh
Thermal correction to Energy 0.365476 Eh
Thermal correction to Enthalpy 0.366420 Eh
Thermal correction to Gibbs Free Energy 0.302237 Eh
Sum of electronic and zero-point Energies -1070.153931 Eh
Sum of electronic and thermal Energies -1070.137141 Eh
Sum of electronic and thermal Enthalpies -1070.136197 Eh
Sum of electronic and thermal Free Energies -1070.200380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6361 2.0678 1.4406 3.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2913 -108.1917 -112.8205 11.3825 8.2631 -0.6758

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