GENERAL INFO

Title: 000185147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 4 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: -1104.73782104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4293 0.4148 5.1522 5.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3200 -93.5789 -94.0640 3.6445 4.3666 -4.0624

JOB |

Energies

Energy Value Units
SCF Done: -1104.73782081 Eh
Zero-point correction 0.234827 Eh
Thermal correction to Energy 0.253268 Eh
Thermal correction to Enthalpy 0.254212 Eh
Thermal correction to Gibbs Free Energy 0.183937 Eh
Sum of electronic and zero-point Energies -1104.502994 Eh
Sum of electronic and thermal Energies -1104.484553 Eh
Sum of electronic and thermal Enthalpies -1104.483609 Eh
Sum of electronic and thermal Free Energies -1104.553883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3870 -2.0280 4.7670 5.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3225 -95.5119 -91.7600 2.1754 -3.7430 3.8811

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