GENERAL INFO

Title: blasticidin-S_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446271
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H27N8O5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1478.51256616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1489 5.9917 -2.0107 11.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4512 -124.4741 -164.3320 -27.0074 26.1730 2.9463

JOB |

Energies

Energy Value Units
SCF Done: -1478.51256616 Eh
Zero-point correction 0.470783 Eh
Thermal correction to Energy 0.501037 Eh
Thermal correction to Enthalpy 0.501982 Eh
Thermal correction to Gibbs Free Energy 0.408332 Eh
Sum of electronic and zero-point Energies -1478.041783 Eh
Sum of electronic and thermal Energies -1478.011529 Eh
Sum of electronic and thermal Enthalpies -1478.010585 Eh
Sum of electronic and thermal Free Energies -1478.104234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1489 5.9917 -2.0107 11.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4512 -124.4741 -164.3320 -27.0074 26.1730 2.9463

JOB |

Energies

Energy Value Units
SCF Done: -1478.51256616 Eh

Energy Value Units
HF -1478.5125662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1489 5.9917 -2.0107 11.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4512 -124.4741 -164.3320 -27.0074 26.1730 2.9463

JOB |

Energies

Energy Value Units
SCF Done: -1478.51256616 Eh

Energy Value Units
HF -1478.5125662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1489 5.9917 -2.0107 11.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4512 -124.4741 -164.3320 -27.0074 26.1730 2.9463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.61388884 Eh

Energy Value Units
HF -1478.6138888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9846 6.0745 -1.9696 11.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8489 -123.9462 -163.8587 -26.3948 26.0802 3.0789

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