GENERAL INFO

Title: Phosalone_CONF152_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388050
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
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: -2420.35745056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7533 -1.7791 0.9042 3.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5973 -170.3967 -151.0090 -1.9234 -4.5483 -9.9105

JOB |

Energies

Energy Value Units
SCF Done: -2420.35745056 Eh
Zero-point correction 0.266626 Eh
Thermal correction to Energy 0.288883 Eh
Thermal correction to Enthalpy 0.289827 Eh
Thermal correction to Gibbs Free Energy 0.212823 Eh
Sum of electronic and zero-point Energies -2420.090824 Eh
Sum of electronic and thermal Energies -2420.068568 Eh
Sum of electronic and thermal Enthalpies -2420.067624 Eh
Sum of electronic and thermal Free Energies -2420.144628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7533 -1.7791 0.9042 3.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5973 -170.3967 -151.0090 -1.9234 -4.5483 -9.9105

JOB |

Energies

Energy Value Units
SCF Done: -2420.35745056 Eh

Energy Value Units
HF -2420.3574506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 -1.7791 0.9042 3.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5973 -170.3967 -151.0090 -1.9234 -4.5483 -9.9105

JOB |

Energies

Energy Value Units
SCF Done: -2420.35745056 Eh

Energy Value Units
HF -2420.3574506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 -1.7791 0.9042 3.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5973 -170.3967 -151.0090 -1.9234 -4.5483 -9.9105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.46321292 Eh

Energy Value Units
HF -2420.4632129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6574 -1.7654 0.9897 3.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0881 -169.2332 -150.1201 -1.4278 -4.6819 -9.6737

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