GENERAL INFO

Title: Cyromazine_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344397
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H10N6
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: -563.371277364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 0.1673 -0.1545 0.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9589 -59.9671 -73.1097 0.2952 -3.3039 -3.2639

JOB |

Energies

Energy Value Units
SCF Done: -563.371277364 Eh
Zero-point correction 0.177823 Eh
Thermal correction to Energy 0.189168 Eh
Thermal correction to Enthalpy 0.190113 Eh
Thermal correction to Gibbs Free Energy 0.140376 Eh
Sum of electronic and zero-point Energies -563.193455 Eh
Sum of electronic and thermal Energies -563.182109 Eh
Sum of electronic and thermal Enthalpies -563.181165 Eh
Sum of electronic and thermal Free Energies -563.230901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 0.1673 -0.1545 0.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9589 -59.9671 -73.1097 0.2952 -3.3039 -3.2639

JOB |

Energies

Energy Value Units
SCF Done: -563.371277364 Eh

Energy Value Units
HF -563.3712774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 0.1673 -0.1545 0.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9589 -59.9671 -73.1097 0.2952 -3.3039 -3.2639

JOB |

Energies

Energy Value Units
SCF Done: -563.371277364 Eh

Energy Value Units
HF -563.3712774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 0.1673 -0.1545 0.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9589 -59.9671 -73.1097 0.2952 -3.3039 -3.2639

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -563.412231341 Eh

Energy Value Units
HF -563.4122313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 0.1638 -0.1396 0.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8065 -59.8527 -72.8763 0.2848 -3.1532 -3.0879

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