GENERAL INFO

Title: 000178525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2 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: -1429.54005461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5509 -4.8449 4.5416 6.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4219 -122.2272 -117.9176 -2.1865 -3.6558 4.1436

JOB |

Energies

Energy Value Units
SCF Done: -1429.54009593 Eh
Zero-point correction 0.260064 Eh
Thermal correction to Energy 0.278712 Eh
Thermal correction to Enthalpy 0.279656 Eh
Thermal correction to Gibbs Free Energy 0.210043 Eh
Sum of electronic and zero-point Energies -1429.280032 Eh
Sum of electronic and thermal Energies -1429.261384 Eh
Sum of electronic and thermal Enthalpies -1429.260440 Eh
Sum of electronic and thermal Free Energies -1429.330053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 6.4831 -1.5214 6.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2114 -116.8522 -117.9303 -1.5482 3.2790 4.0838

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