GENERAL INFO

Title: 000221480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5S
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: -1269.43791780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1614 -5.3182 -0.3636 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3812 -123.2255 -118.7249 8.7734 3.5857 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -1269.43790118 Eh
Zero-point correction 0.195611 Eh
Thermal correction to Energy 0.212648 Eh
Thermal correction to Enthalpy 0.213592 Eh
Thermal correction to Gibbs Free Energy 0.149511 Eh
Sum of electronic and zero-point Energies -1269.242290 Eh
Sum of electronic and thermal Energies -1269.225253 Eh
Sum of electronic and thermal Enthalpies -1269.224309 Eh
Sum of electronic and thermal Free Energies -1269.288390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 4.9349 2.1376 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7074 -119.6010 -117.5012 -8.7198 -8.5677 1.1274

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