GENERAL INFO

Title: oxycarborxin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13NO4S
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: -1219.16552634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.4999 -2.5030 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1531 -116.0450 -120.0912 0.1835 -2.8111 2.5883

JOB |

Energies

Energy Value Units
SCF Done: -1219.16552634 Eh
Zero-point correction 0.239461 Eh
Thermal correction to Energy 0.255721 Eh
Thermal correction to Enthalpy 0.256666 Eh
Thermal correction to Gibbs Free Energy 0.194329 Eh
Sum of electronic and zero-point Energies -1218.926065 Eh
Sum of electronic and thermal Energies -1218.909805 Eh
Sum of electronic and thermal Enthalpies -1218.908861 Eh
Sum of electronic and thermal Free Energies -1218.971198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.4999 -2.5030 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1531 -116.0450 -120.0912 0.1835 -2.8111 2.5883

JOB |

Energies

Energy Value Units
SCF Done: -1219.16552634 Eh

Energy Value Units
HF -1219.1655263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.4999 -2.5030 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1531 -116.0450 -120.0912 0.1835 -2.8111 2.5883

JOB |

Energies

Energy Value Units
SCF Done: -1219.16552634 Eh

Energy Value Units
HF -1219.1655263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4269 0.4999 -2.5030 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1531 -116.0450 -120.0912 0.1835 -2.8111 2.5883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.27135850 Eh

Energy Value Units
HF -1219.2713585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3667 0.4264 -2.4370 5.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8181 -115.2411 -118.9913 0.4518 -2.7323 2.4392

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