GENERAL INFO

Title: 000102511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1 O 3 S 2
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: -1509.45775756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3915 -3.3070 0.9159 5.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6503 -126.2199 -125.0032 -12.5644 0.7813 2.0724

JOB |

Energies

Energy Value Units
SCF Done: -1509.45771840 Eh
Zero-point correction 0.352053 Eh
Thermal correction to Energy 0.376272 Eh
Thermal correction to Enthalpy 0.377216 Eh
Thermal correction to Gibbs Free Energy 0.293204 Eh
Sum of electronic and zero-point Energies -1509.105666 Eh
Sum of electronic and thermal Energies -1509.081446 Eh
Sum of electronic and thermal Enthalpies -1509.080502 Eh
Sum of electronic and thermal Free Energies -1509.164515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4233 3.3180 0.7001 5.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4979 -125.1654 -124.8428 -10.5907 0.1338 -1.7585

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