GENERAL INFO

Title: 000191944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 5 O 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: -1442.17525629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7667 2.5001 3.4345 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1016 -136.1183 -146.1258 20.0232 -34.3379 -3.8400

JOB |

Energies

Energy Value Units
SCF Done: -1442.17525587 Eh
Zero-point correction 0.350377 Eh
Thermal correction to Energy 0.375039 Eh
Thermal correction to Enthalpy 0.375983 Eh
Thermal correction to Gibbs Free Energy 0.291608 Eh
Sum of electronic and zero-point Energies -1441.824878 Eh
Sum of electronic and thermal Energies -1441.800217 Eh
Sum of electronic and thermal Enthalpies -1441.799273 Eh
Sum of electronic and thermal Free Energies -1441.883648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6376 -2.4847 -3.5092 4.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9104 -137.2085 -146.5925 -20.9101 34.3869 -0.7288

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