GENERAL INFO

Title: EPN_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388503
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.41065083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 1.1938 -2.3851 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650

JOB |

Energies

Energy Value Units
SCF Done: -1637.41065083 Eh
Zero-point correction 0.262216 Eh
Thermal correction to Energy 0.282199 Eh
Thermal correction to Enthalpy 0.283143 Eh
Thermal correction to Gibbs Free Energy 0.209102 Eh
Sum of electronic and zero-point Energies -1637.148435 Eh
Sum of electronic and thermal Energies -1637.128452 Eh
Sum of electronic and thermal Enthalpies -1637.127508 Eh
Sum of electronic and thermal Free Energies -1637.201549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 1.1938 -2.3851 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650

JOB |

Energies

Energy Value Units
SCF Done: -1637.41065083 Eh

Energy Value Units
HF -1637.4106508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 1.1938 -2.3851 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650

JOB |

Energies

Energy Value Units
SCF Done: -1637.41065083 Eh

Energy Value Units
HF -1637.4106508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 1.1938 -2.3851 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.50681983 Eh

Energy Value Units
HF -1637.5068198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5184 1.1281 -2.4458 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5821 -120.4020 -137.6456 -0.8735 -5.9960 2.1678

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