GENERAL INFO

Title: /5 5_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475009
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN6O4
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: -1117.50804085 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8355 -4.8300 -5.7294 14.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7156 -126.1841 -131.2575 3.3509 7.4838 10.5510

JOB |

Energies

Energy Value Units
SCF Done: -1117.50804085 Eh
Zero-point correction 0.250686 Eh
Thermal correction to Energy 0.272781 Eh
Thermal correction to Enthalpy 0.273725 Eh
Thermal correction to Gibbs Free Energy 0.196772 Eh
Sum of electronic and zero-point Energies -1117.257355 Eh
Sum of electronic and thermal Energies -1117.235260 Eh
Sum of electronic and thermal Enthalpies -1117.234316 Eh
Sum of electronic and thermal Free Energies -1117.311269 Eh

Spin

S^2

S**2 before annihilation = 0.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8355 -4.8300 -5.7294 14.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7155 -126.1841 -131.2575 3.3509 7.4838 10.5510

JOB |

Energies

Energy Value Units
SCF Done: -1118.75195161 Eh

Energy Value Units
HF -1118.7519516 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9914 -4.7641 -5.7240 14.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9869 -127.6630 -132.3608 3.0680 7.7005 10.9387

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