GENERAL INFO

Title: thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320145
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C5H20N2O9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC

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: -989.386527480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1540 -12.4021 -6.7410 15.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8333 -94.4554 -109.1986 8.7948 -9.5490 -10.9951

JOB |

Energies


Energy Value Units
HF -989.3865275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1540 -12.4021 -6.7411 15.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8334 -94.4554 -109.1986 8.7948 -9.5490 -10.9951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.517443245 Eh

Energy Value Units
HF -989.5174432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3502 -13.3721 -7.1410 16.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3174 -98.7376 -115.4458 9.2250 -10.5598 -10.8513

Final Excitation Energies

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

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