GENERAL INFO

Title: 000210271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3 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: -1429.76423075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8758 -1.1674 0.3620 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6465 -105.1784 -108.5411 6.7654 -0.5679 4.0857

JOB |

Energies

Energy Value Units
SCF Done: -1429.76406510 Eh
Zero-point correction 0.277378 Eh
Thermal correction to Energy 0.295362 Eh
Thermal correction to Enthalpy 0.296306 Eh
Thermal correction to Gibbs Free Energy 0.229099 Eh
Sum of electronic and zero-point Energies -1429.486687 Eh
Sum of electronic and thermal Energies -1429.468703 Eh
Sum of electronic and thermal Enthalpies -1429.467759 Eh
Sum of electronic and thermal Free Energies -1429.534966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8188 0.7783 -1.1989 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1570 -103.0013 -111.5570 -5.2979 5.1647 -0.8207

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