GENERAL INFO

Title: vernolate_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256585
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.119876204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 1.1801 0.4430 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1331 -94.0491 -91.0236 -1.1972 1.9703 -0.4819

JOB |

Energies

Energy Value Units
SCF Done: -922.119876204 Eh
Zero-point correction 0.302150 Eh
Thermal correction to Energy 0.319091 Eh
Thermal correction to Enthalpy 0.320035 Eh
Thermal correction to Gibbs Free Energy 0.255927 Eh
Sum of electronic and zero-point Energies -921.817726 Eh
Sum of electronic and thermal Energies -921.800786 Eh
Sum of electronic and thermal Enthalpies -921.799841 Eh
Sum of electronic and thermal Free Energies -921.863949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 1.1801 0.4430 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1331 -94.0491 -91.0236 -1.1972 1.9703 -0.4819

JOB |

Energies

Energy Value Units
SCF Done: -922.119876204 Eh

Energy Value Units
HF -922.1198762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 1.1801 0.4430 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1331 -94.0491 -91.0236 -1.1972 1.9703 -0.4819

JOB |

Energies

Energy Value Units
SCF Done: -922.119876204 Eh

Energy Value Units
HF -922.1198762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 1.1801 0.4430 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1331 -94.0491 -91.0236 -1.1972 1.9703 -0.4819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.159564284 Eh

Energy Value Units
HF -922.1595643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7402 1.1792 0.4324 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1320 -93.7715 -90.7747 -1.1690 1.8901 -0.4764

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