GENERAL INFO

Title: 000185210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111300
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: -1073.15253394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0338 -0.9988 0.0573 2.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2935 -97.9426 -113.8857 4.6375 -1.6125 2.3306

JOB |

Energies

Energy Value Units
SCF Done: -1073.15248403 Eh
Zero-point correction 0.320760 Eh
Thermal correction to Energy 0.340153 Eh
Thermal correction to Enthalpy 0.341097 Eh
Thermal correction to Gibbs Free Energy 0.268275 Eh
Sum of electronic and zero-point Energies -1072.831724 Eh
Sum of electronic and thermal Energies -1072.812331 Eh
Sum of electronic and thermal Enthalpies -1072.811387 Eh
Sum of electronic and thermal Free Energies -1072.884209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 0.9143 -0.1429 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3262 -97.8466 -114.2001 -6.0100 1.8118 1.0796

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