GENERAL INFO

Title: 000002546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -1158.76312561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3489 -2.4928 1.5922 4.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5763 -102.3378 -100.0221 -3.6414 -10.3584 -0.9523

JOB |

Energies

Energy Value Units
SCF Done: -1158.76312306 Eh
Zero-point correction 0.230814 Eh
Thermal correction to Energy 0.248476 Eh
Thermal correction to Enthalpy 0.249420 Eh
Thermal correction to Gibbs Free Energy 0.181768 Eh
Sum of electronic and zero-point Energies -1158.532309 Eh
Sum of electronic and thermal Energies -1158.514647 Eh
Sum of electronic and thermal Enthalpies -1158.513703 Eh
Sum of electronic and thermal Free Energies -1158.581355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8993 2.4670 2.3412 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5934 -98.0561 -104.1284 -8.8323 5.9006 0.0473

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