GENERAL INFO

Title: Cartap-hydrochloride_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343338
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
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: -1387.15596485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 0.9577 0.3817 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3464 -96.2492 -100.6792 -11.4977 10.3110 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596485 Eh
Zero-point correction 0.233732 Eh
Thermal correction to Energy 0.251160 Eh
Thermal correction to Enthalpy 0.252104 Eh
Thermal correction to Gibbs Free Energy 0.187168 Eh
Sum of electronic and zero-point Energies -1386.922232 Eh
Sum of electronic and thermal Energies -1386.904805 Eh
Sum of electronic and thermal Enthalpies -1386.903861 Eh
Sum of electronic and thermal Free Energies -1386.968797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 0.9577 0.3817 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3464 -96.2492 -100.6792 -11.4977 10.3110 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596485 Eh

Energy Value Units
HF -1387.1559648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 0.9577 0.3817 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3464 -96.2492 -100.6792 -11.4977 10.3110 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596485 Eh

Energy Value Units
HF -1387.1559648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3168 0.9577 0.3817 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3464 -96.2492 -100.6792 -11.4977 10.3110 -4.2370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.20751200 Eh

Energy Value Units
HF -1387.207512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2534 0.9680 0.3387 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1551 -95.8268 -100.3420 -11.0769 10.1010 -4.0334

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