GENERAL INFO

Title: blasticidin-S_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396352
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26N8O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.13700055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6884 -0.2706 1.2640 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5441 -190.4745 -174.2817 36.6875 -32.0623 -8.5216

JOB |

Energies

Energy Value Units
SCF Done: -1478.13700055 Eh
Zero-point correction 0.459060 Eh
Thermal correction to Energy 0.488044 Eh
Thermal correction to Enthalpy 0.488988 Eh
Thermal correction to Gibbs Free Energy 0.398730 Eh
Sum of electronic and zero-point Energies -1477.677941 Eh
Sum of electronic and thermal Energies -1477.648957 Eh
Sum of electronic and thermal Enthalpies -1477.648013 Eh
Sum of electronic and thermal Free Energies -1477.738271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6884 -0.2706 1.2640 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5441 -190.4745 -174.2817 36.6876 -32.0623 -8.5216

JOB |

Energies

Energy Value Units
SCF Done: -1478.13700055 Eh

Energy Value Units
HF -1478.1370006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6884 -0.2706 1.2640 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5441 -190.4745 -174.2817 36.6875 -32.0623 -8.5216

JOB |

Energies

Energy Value Units
SCF Done: -1478.13700055 Eh

Energy Value Units
HF -1478.1370006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6884 -0.2706 1.2640 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5441 -190.4745 -174.2817 36.6875 -32.0623 -8.5216

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1478.23675873 Eh

Energy Value Units
HF -1478.2367587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5413 -0.3377 1.2194 7.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7749 -189.7648 -173.8326 35.6755 -31.5633 -8.3325

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