GENERAL INFO

Title: 000185403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1231.40256407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2562 1.8686 -5.3614 5.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5019 -101.6213 -114.3372 -20.5910 7.0172 -1.5029

JOB |

Energies

Energy Value Units
SCF Done: -1231.40255650 Eh
Zero-point correction 0.187906 Eh
Thermal correction to Energy 0.206026 Eh
Thermal correction to Enthalpy 0.206971 Eh
Thermal correction to Gibbs Free Energy 0.140437 Eh
Sum of electronic and zero-point Energies -1231.214651 Eh
Sum of electronic and thermal Energies -1231.196530 Eh
Sum of electronic and thermal Enthalpies -1231.195586 Eh
Sum of electronic and thermal Free Energies -1231.262119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 1.6937 -5.5256 5.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3391 -90.1881 -113.8302 -21.0553 7.6744 -4.7801

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