GENERAL INFO

Title: /85 85_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475878
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BN4O4
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -934.482726008 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6790 1.0446 -1.6232 6.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9103 -94.8347 -104.8192 6.3398 -8.3781 -3.3929

JOB |

Energies

Energy Value Units
SCF Done: -934.482726008 Eh
Zero-point correction 0.275952 Eh
Thermal correction to Energy 0.295261 Eh
Thermal correction to Enthalpy 0.296205 Eh
Thermal correction to Gibbs Free Energy 0.225554 Eh
Sum of electronic and zero-point Energies -934.206774 Eh
Sum of electronic and thermal Energies -934.187465 Eh
Sum of electronic and thermal Enthalpies -934.186521 Eh
Sum of electronic and thermal Free Energies -934.257172 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6790 1.0446 -1.6232 6.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9103 -94.8347 -104.8192 6.3398 -8.3781 -3.3930

JOB |

Energies

Energy Value Units
SCF Done: -935.522797334 Eh

Energy Value Units
HF -935.5227973 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6350 1.0540 -1.8563 6.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4222 -96.5954 -105.8185 6.4453 -8.6433 -3.3761

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