GENERAL INFO

Title: 000195150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 5 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: -1237.35562947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2350 -0.7378 2.7772 8.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8022 -104.4045 -148.3996 6.0313 18.0376 1.1700

JOB |

Energies

Energy Value Units
SCF Done: -1237.35563417 Eh
Zero-point correction 0.302995 Eh
Thermal correction to Energy 0.322900 Eh
Thermal correction to Enthalpy 0.323844 Eh
Thermal correction to Gibbs Free Energy 0.255855 Eh
Sum of electronic and zero-point Energies -1237.052639 Eh
Sum of electronic and thermal Energies -1237.032734 Eh
Sum of electronic and thermal Enthalpies -1237.031790 Eh
Sum of electronic and thermal Free Energies -1237.099779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6228 -1.1023 0.7112 8.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9609 -116.8611 -112.1686 31.2525 9.8953 -11.6488

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