GENERAL INFO

Title: 000075890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1385.73437874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4673 -1.9475 -0.0084 3.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6849 -126.7437 -146.1186 -20.9090 -0.0824 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1385.73437948 Eh
Zero-point correction 0.308010 Eh
Thermal correction to Energy 0.329465 Eh
Thermal correction to Enthalpy 0.330409 Eh
Thermal correction to Gibbs Free Energy 0.255188 Eh
Sum of electronic and zero-point Energies -1385.426369 Eh
Sum of electronic and thermal Energies -1385.404915 Eh
Sum of electronic and thermal Enthalpies -1385.403970 Eh
Sum of electronic and thermal Free Energies -1385.479191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 2.5921 -0.0027 4.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
17.9373 -126.4645 -146.1186 -19.3886 0.0251 -0.0013

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