GENERAL INFO

Title: /Transition_Structures 2-methyl-furanhydrazide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328522
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8N2O4
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -642.908479949 Eh

Spin

S^2

S**2 before annihilation = 0.1346

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3971 -3.5161 -3.9258 7.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7272 -65.1982 -71.3457 8.9618 -4.9714 -0.3416

JOB |

Energies

Energy Value Units
SCF Done: -642.908479949 Eh
Zero-point correction 0.149725 Eh
Thermal correction to Energy 0.161147 Eh
Thermal correction to Enthalpy 0.162092 Eh
Thermal correction to Gibbs Free Energy 0.111831 Eh
Sum of electronic and zero-point Energies -642.758755 Eh
Sum of electronic and thermal Energies -642.747333 Eh
Sum of electronic and thermal Enthalpies -642.746388 Eh
Sum of electronic and thermal Free Energies -642.796649 Eh

Spin

S^2

S**2 before annihilation = 0.1346

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3971 -3.5161 -3.9258 7.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7272 -65.1982 -71.3457 8.9618 -4.9714 -0.3416

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