GENERAL INFO

Title: /7 7_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475494
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN5O2
Calculation type: Geometry optimization Minimum
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: -838.212094942 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6322 5.0590 1.8036 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0815 -92.3852 -106.2875 2.7671 4.7731 6.5396

JOB |

Energies

Energy Value Units
SCF Done: -838.212094942 Eh
Zero-point correction 0.260103 Eh
Thermal correction to Energy 0.279179 Eh
Thermal correction to Enthalpy 0.280123 Eh
Thermal correction to Gibbs Free Energy 0.209939 Eh
Sum of electronic and zero-point Energies -837.951992 Eh
Sum of electronic and thermal Energies -837.932916 Eh
Sum of electronic and thermal Enthalpies -837.931972 Eh
Sum of electronic and thermal Free Energies -838.002156 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6322 5.0590 1.8036 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0815 -92.3852 -106.2875 2.7671 4.7731 6.5396

JOB |

Energies

Energy Value Units
SCF Done: -839.134194786 Eh

Energy Value Units
HF -839.1341948 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6263 4.9846 1.7077 7.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8851 -93.6716 -107.1940 2.7715 4.8869 6.6265

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