GENERAL INFO

Title: 000208110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1035.03845959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5611 -1.2248 -1.1667 3.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5441 -95.7435 -105.2443 -0.8879 -4.8590 3.2875

JOB |

Energies

Energy Value Units
SCF Done: -1035.03837778 Eh
Zero-point correction 0.316686 Eh
Thermal correction to Energy 0.332474 Eh
Thermal correction to Enthalpy 0.333418 Eh
Thermal correction to Gibbs Free Energy 0.271143 Eh
Sum of electronic and zero-point Energies -1034.721692 Eh
Sum of electronic and thermal Energies -1034.705904 Eh
Sum of electronic and thermal Enthalpies -1034.704959 Eh
Sum of electronic and thermal Free Energies -1034.767235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 1.0137 -1.2280 3.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7779 -96.0082 -104.8324 0.7964 4.5530 -4.1827

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