GENERAL INFO

Title: 000096612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 3 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: -1029.58507585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -2.7216 0.1365 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5101 -100.2564 -98.2762 -3.6828 0.6438 8.0269

JOB |

Energies

Energy Value Units
SCF Done: -1029.58511657 Eh
Zero-point correction 0.231639 Eh
Thermal correction to Energy 0.247440 Eh
Thermal correction to Enthalpy 0.248384 Eh
Thermal correction to Gibbs Free Energy 0.189664 Eh
Sum of electronic and zero-point Energies -1029.353477 Eh
Sum of electronic and thermal Energies -1029.337677 Eh
Sum of electronic and thermal Enthalpies -1029.336732 Eh
Sum of electronic and thermal Free Energies -1029.395452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -2.7695 -0.0493 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3064 -101.9907 -97.7126 -2.8540 -1.9587 -7.9476

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