GENERAL INFO

Title: 000096604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 2 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: -1273.74096411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4745 -0.2195 0.0040 5.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1305 -133.3333 -127.6364 -1.8339 0.0249 -0.0728

JOB |

Energies

Energy Value Units
SCF Done: -1273.74096347 Eh
Zero-point correction 0.323567 Eh
Thermal correction to Energy 0.345460 Eh
Thermal correction to Enthalpy 0.346404 Eh
Thermal correction to Gibbs Free Energy 0.270918 Eh
Sum of electronic and zero-point Energies -1273.417396 Eh
Sum of electronic and thermal Energies -1273.395503 Eh
Sum of electronic and thermal Enthalpies -1273.394559 Eh
Sum of electronic and thermal Free Energies -1273.470045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4727 0.2601 0.0000 5.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0873 -133.2683 -127.6356 -2.1950 -0.0532 0.0022

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