GENERAL INFO

Title: 000210666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1373.96989092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8747 0.4513 -0.9417 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6586 -154.5696 -142.1167 8.2742 -7.1348 -3.6986

JOB |

Energies

Energy Value Units
SCF Done: -1373.96994622 Eh
Zero-point correction 0.389131 Eh
Thermal correction to Energy 0.410280 Eh
Thermal correction to Enthalpy 0.411224 Eh
Thermal correction to Gibbs Free Energy 0.337175 Eh
Sum of electronic and zero-point Energies -1373.580815 Eh
Sum of electronic and thermal Energies -1373.559666 Eh
Sum of electronic and thermal Enthalpies -1373.558722 Eh
Sum of electronic and thermal Free Energies -1373.632771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9481 -0.6157 0.3748 4.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2239 -148.8335 -145.1342 7.4500 3.5076 9.4099

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