GENERAL INFO

Title: 000062020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 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: -1073.15581401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2553 1.9079 0.0396 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2073 -113.6271 -106.4012 1.0397 -1.2812 -0.5812

JOB |

Energies

Energy Value Units
SCF Done: -1073.15574727 Eh
Zero-point correction 0.320859 Eh
Thermal correction to Energy 0.340122 Eh
Thermal correction to Enthalpy 0.341066 Eh
Thermal correction to Gibbs Free Energy 0.269739 Eh
Sum of electronic and zero-point Energies -1072.834889 Eh
Sum of electronic and thermal Energies -1072.815625 Eh
Sum of electronic and thermal Enthalpies -1072.814681 Eh
Sum of electronic and thermal Free Energies -1072.886008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3245 1.7165 0.6184 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2418 -113.4100 -106.8281 0.7929 -1.5031 -1.8600

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