GENERAL INFO

Title: 000210037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3 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: -1223.28821714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3134 -8.3528 2.2256 9.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0570 -127.7897 -124.1480 -11.4586 -7.6137 0.8973

JOB |

Energies

Energy Value Units
SCF Done: -1223.28822900 Eh
Zero-point correction 0.325090 Eh
Thermal correction to Energy 0.347317 Eh
Thermal correction to Enthalpy 0.348261 Eh
Thermal correction to Gibbs Free Energy 0.271019 Eh
Sum of electronic and zero-point Energies -1222.963139 Eh
Sum of electronic and thermal Energies -1222.940912 Eh
Sum of electronic and thermal Enthalpies -1222.939968 Eh
Sum of electronic and thermal Free Energies -1223.017210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5059 8.4134 -1.6205 9.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3960 -129.2061 -123.9995 9.7298 8.6311 1.4256

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