GENERAL INFO

Title: 000048205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -918.461472205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9346 0.6593 1.4197 1.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4818 -80.4555 -91.2046 -4.5389 6.2109 5.3080

JOB |

Energies

Energy Value Units
SCF Done: -918.461445298 Eh
Zero-point correction 0.249011 Eh
Thermal correction to Energy 0.265983 Eh
Thermal correction to Enthalpy 0.266927 Eh
Thermal correction to Gibbs Free Energy 0.203816 Eh
Sum of electronic and zero-point Energies -918.212435 Eh
Sum of electronic and thermal Energies -918.195462 Eh
Sum of electronic and thermal Enthalpies -918.194518 Eh
Sum of electronic and thermal Free Energies -918.257629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1518 0.4086 -1.3527 1.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4643 -82.9455 -90.7576 5.9542 5.1359 -6.3424

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