GENERAL INFO

Title: 000060693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 4 S 3
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: -2032.88776253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1823 3.4908 4.5480 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4283 -178.2344 -148.9792 0.9071 9.7530 -0.4330

JOB |

Energies

Energy Value Units
SCF Done: -2032.88774063 Eh
Zero-point correction 0.285299 Eh
Thermal correction to Energy 0.308911 Eh
Thermal correction to Enthalpy 0.309856 Eh
Thermal correction to Gibbs Free Energy 0.229473 Eh
Sum of electronic and zero-point Energies -2032.602442 Eh
Sum of electronic and thermal Energies -2032.578829 Eh
Sum of electronic and thermal Enthalpies -2032.577885 Eh
Sum of electronic and thermal Free Energies -2032.658267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -3.9560 -4.5617 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4309 -177.2838 -150.0187 4.1289 -7.8786 0.3841

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