GENERAL INFO

Title: blasticidin-S_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396351
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: -1478.13841580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 0.4555 -0.4462 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7657 -189.6183 -175.7344 -3.8612 0.5567 20.3868

JOB |

Energies

Energy Value Units
SCF Done: -1478.13841580 Eh
Zero-point correction 0.459427 Eh
Thermal correction to Energy 0.488672 Eh
Thermal correction to Enthalpy 0.489616 Eh
Thermal correction to Gibbs Free Energy 0.398198 Eh
Sum of electronic and zero-point Energies -1477.678988 Eh
Sum of electronic and thermal Energies -1477.649744 Eh
Sum of electronic and thermal Enthalpies -1477.648799 Eh
Sum of electronic and thermal Free Energies -1477.740218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 0.4555 -0.4462 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7657 -189.6183 -175.7344 -3.8612 0.5567 20.3868

JOB |

Energies

Energy Value Units
SCF Done: -1478.13841580 Eh

Energy Value Units
HF -1478.1384158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 0.4555 -0.4462 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7657 -189.6183 -175.7344 -3.8612 0.5567 20.3868

JOB |

Energies

Energy Value Units
SCF Done: -1478.13841580 Eh

Energy Value Units
HF -1478.1384158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 0.4555 -0.4462 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7657 -189.6183 -175.7344 -3.8612 0.5567 20.3868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.23683070 Eh

Energy Value Units
HF -1478.2368307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 0.3064 -0.4380 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4612 -188.2367 -175.2333 -4.2347 0.4180 19.9380

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