GENERAL INFO

Title: 000261599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O5S
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: -1232.77674437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3776 -0.2807 -0.0351 6.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7422 -104.5494 -112.3535 8.1274 -0.2281 2.9525

JOB |

Energies

Energy Value Units
SCF Done: -1232.77685287 Eh
Zero-point correction 0.216765 Eh
Thermal correction to Energy 0.232789 Eh
Thermal correction to Enthalpy 0.233733 Eh
Thermal correction to Gibbs Free Energy 0.173101 Eh
Sum of electronic and zero-point Energies -1232.560087 Eh
Sum of electronic and thermal Energies -1232.544064 Eh
Sum of electronic and thermal Enthalpies -1232.543120 Eh
Sum of electronic and thermal Free Energies -1232.603752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3803 0.1789 0.1254 6.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6243 -103.8401 -113.2194 8.6599 2.0564 -0.6991

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