GENERAL INFO

Title: 000199275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 S 1
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: -1034.81275515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6992 1.3300 0.5861 1.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2346 -104.2919 -109.3172 2.0927 1.4864 -0.2214

JOB |

Energies

Energy Value Units
SCF Done: -1034.81275663 Eh
Zero-point correction 0.299010 Eh
Thermal correction to Energy 0.316625 Eh
Thermal correction to Enthalpy 0.317569 Eh
Thermal correction to Gibbs Free Energy 0.251768 Eh
Sum of electronic and zero-point Energies -1034.513747 Eh
Sum of electronic and thermal Energies -1034.496131 Eh
Sum of electronic and thermal Enthalpies -1034.495187 Eh
Sum of electronic and thermal Free Energies -1034.560989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7390 1.4059 0.2807 1.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9079 -104.2142 -108.9546 1.7256 0.9169 -1.0727

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