GENERAL INFO

Title: Monocationic_Conf2_Cyclopropane_IntD_E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479132
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H13BrN3OS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3905.21172622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7597 -2.9985 2.1740 6.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6621 -111.0484 -146.3672 9.7252 -4.3460 -14.0548

JOB |

Energies

Energy Value Units
SCF Done: -3905.21172622 Eh
Zero-point correction 0.284961 Eh
Thermal correction to Energy 0.301836 Eh
Thermal correction to Enthalpy 0.302780 Eh
Thermal correction to Gibbs Free Energy 0.240698 Eh
Sum of electronic and zero-point Energies -3904.926765 Eh
Sum of electronic and thermal Energies -3904.909890 Eh
Sum of electronic and thermal Enthalpies -3904.908946 Eh
Sum of electronic and thermal Free Energies -3904.971028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7597 -2.9985 2.1740 6.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6621 -111.0484 -146.3672 9.7252 -4.3460 -14.0548

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