GENERAL INFO

Title: 000093782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1232.58309081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1499 2.9780 0.9409 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9657 -90.5193 -104.6503 0.6300 8.4465 -8.0269

JOB |

Energies

Energy Value Units
SCF Done: -1232.58308193 Eh
Zero-point correction 0.210209 Eh
Thermal correction to Energy 0.228751 Eh
Thermal correction to Enthalpy 0.229696 Eh
Thermal correction to Gibbs Free Energy 0.163560 Eh
Sum of electronic and zero-point Energies -1232.372873 Eh
Sum of electronic and thermal Energies -1232.354331 Eh
Sum of electronic and thermal Enthalpies -1232.353386 Eh
Sum of electronic and thermal Free Energies -1232.419522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4605 2.0548 -1.8638 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9436 -88.5330 -107.8504 5.6998 7.3091 0.5390

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