GENERAL INFO

Title: Cartap-hydrochloride_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343340
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: -1387.15596510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3410 0.9570 0.3626 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1652 -96.2702 -100.7376 11.5243 -10.2269 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596510 Eh
Zero-point correction 0.233691 Eh
Thermal correction to Energy 0.251153 Eh
Thermal correction to Enthalpy 0.252097 Eh
Thermal correction to Gibbs Free Energy 0.187019 Eh
Sum of electronic and zero-point Energies -1386.922275 Eh
Sum of electronic and thermal Energies -1386.904812 Eh
Sum of electronic and thermal Enthalpies -1386.903868 Eh
Sum of electronic and thermal Free Energies -1386.968946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3410 0.9570 0.3626 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1651 -96.2702 -100.7376 11.5243 -10.2268 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596510 Eh

Energy Value Units
HF -1387.1559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3410 0.9570 0.3626 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1652 -96.2702 -100.7376 11.5243 -10.2269 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1387.15596510 Eh

Energy Value Units
HF -1387.1559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3410 0.9570 0.3626 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1652 -96.2702 -100.7376 11.5243 -10.2269 -4.2370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1387.20751395 Eh

Energy Value Units
HF -1387.207514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2762 0.9675 0.3209 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9856 -95.8469 -100.3970 11.1030 -10.0221 -4.0334

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