GENERAL INFO

Title: 000200989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 2 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: -1128.66272731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 2.1106 1.0294 2.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1455 -117.9131 -107.0392 9.7377 -10.2292 -6.1812

JOB |

Energies

Energy Value Units
SCF Done: -1128.66271557 Eh
Zero-point correction 0.350261 Eh
Thermal correction to Energy 0.372385 Eh
Thermal correction to Enthalpy 0.373329 Eh
Thermal correction to Gibbs Free Energy 0.291449 Eh
Sum of electronic and zero-point Energies -1128.312455 Eh
Sum of electronic and thermal Energies -1128.290331 Eh
Sum of electronic and thermal Enthalpies -1128.289386 Eh
Sum of electronic and thermal Free Energies -1128.371266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0709 -1.6884 -1.6348 2.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3275 -113.3413 -111.9842 -13.0275 6.3882 -8.2324

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