GENERAL INFO

Title: 000054742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 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: -1252.35281954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5218 -2.3245 2.3059 5.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0706 -135.3137 -132.1895 8.7101 1.3431 -1.2609

JOB |

Energies

Energy Value Units
SCF Done: -1252.35277967 Eh
Zero-point correction 0.301648 Eh
Thermal correction to Energy 0.319518 Eh
Thermal correction to Enthalpy 0.320463 Eh
Thermal correction to Gibbs Free Energy 0.255715 Eh
Sum of electronic and zero-point Energies -1252.051132 Eh
Sum of electronic and thermal Energies -1252.033261 Eh
Sum of electronic and thermal Enthalpies -1252.032317 Eh
Sum of electronic and thermal Free Energies -1252.097065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6933 -2.2950 1.9688 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4883 -133.8501 -132.3059 9.5304 1.9644 -1.8881

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