GENERAL INFO

Title: 000208208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1349.81768472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3085 -0.7095 -0.7715 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1079 -133.1081 -139.1644 30.3452 6.0052 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1349.81768710 Eh
Zero-point correction 0.335962 Eh
Thermal correction to Energy 0.358786 Eh
Thermal correction to Enthalpy 0.359731 Eh
Thermal correction to Gibbs Free Energy 0.278295 Eh
Sum of electronic and zero-point Energies -1349.481725 Eh
Sum of electronic and thermal Energies -1349.458901 Eh
Sum of electronic and thermal Enthalpies -1349.457957 Eh
Sum of electronic and thermal Free Energies -1349.539392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2615 -0.6149 0.9165 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7542 -135.0645 -139.6950 -27.3465 9.8217 0.6640

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