GENERAL INFO

Title: 000192636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114535
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: -1232.76070373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8894 -4.0414 -3.1783 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9814 -117.8608 -103.1732 7.2311 4.9243 2.5562

JOB |

Energies

Energy Value Units
SCF Done: -1232.76068545 Eh
Zero-point correction 0.213257 Eh
Thermal correction to Energy 0.230930 Eh
Thermal correction to Enthalpy 0.231875 Eh
Thermal correction to Gibbs Free Energy 0.164031 Eh
Sum of electronic and zero-point Energies -1232.547428 Eh
Sum of electronic and thermal Energies -1232.529755 Eh
Sum of electronic and thermal Enthalpies -1232.528811 Eh
Sum of electronic and thermal Free Energies -1232.596654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9487 -4.4263 2.5490 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5272 -117.2788 -105.2114 -8.7323 5.1495 -1.4186

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