GENERAL INFO

Title: methabenzthiazuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403115
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11N3OS
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: -1025.61309909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 0.3186 0.0000 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1920 -83.6489 -99.2253 -3.7746 0.0042 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1025.61309909 Eh
Zero-point correction 0.201780 Eh
Thermal correction to Energy 0.214875 Eh
Thermal correction to Enthalpy 0.215819 Eh
Thermal correction to Gibbs Free Energy 0.161188 Eh
Sum of electronic and zero-point Energies -1025.411319 Eh
Sum of electronic and thermal Energies -1025.398225 Eh
Sum of electronic and thermal Enthalpies -1025.397280 Eh
Sum of electronic and thermal Free Energies -1025.451911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 0.3186 0.0000 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1920 -83.6489 -99.2253 -3.7746 0.0042 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1025.61309909 Eh

Energy Value Units
HF -1025.6130991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 0.3186 0.0000 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1920 -83.6489 -99.2253 -3.7746 0.0042 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1025.61309909 Eh

Energy Value Units
HF -1025.6130991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 0.3186 0.0000 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1920 -83.6489 -99.2253 -3.7746 0.0042 -0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.66609611 Eh

Energy Value Units
HF -1025.6660961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5400 0.3231 -0.0001 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1664 -83.7845 -98.6460 -3.7400 0.0044 -0.0006

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