GENERAL INFO

Title: EPN_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388501
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: -1637.41020604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9060 -0.8792 -2.1871 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4640 -137.4774 -130.4835 10.2171 -0.0659 -1.5057

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020604 Eh
Zero-point correction 0.262242 Eh
Thermal correction to Energy 0.282167 Eh
Thermal correction to Enthalpy 0.283111 Eh
Thermal correction to Gibbs Free Energy 0.209442 Eh
Sum of electronic and zero-point Energies -1637.147964 Eh
Sum of electronic and thermal Energies -1637.128039 Eh
Sum of electronic and thermal Enthalpies -1637.127095 Eh
Sum of electronic and thermal Free Energies -1637.200764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9060 -0.8792 -2.1871 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4640 -137.4774 -130.4835 10.2171 -0.0659 -1.5057

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020604 Eh

Energy Value Units
HF -1637.410206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9060 -0.8792 -2.1871 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4640 -137.4774 -130.4835 10.2171 -0.0659 -1.5057

JOB |

Energies

Energy Value Units
SCF Done: -1637.41020604 Eh

Energy Value Units
HF -1637.410206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9060 -0.8792 -2.1871 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4640 -137.4774 -130.4835 10.2171 -0.0659 -1.5057

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.50634842 Eh

Energy Value Units
HF -1637.5063484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7295 -0.9676 -2.1611 6.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1130 -136.9162 -129.9375 10.0370 0.0430 -1.5528

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