GENERAL INFO

Title: 000256174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O5S
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: -1308.59371817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6353 -3.8422 0.1169 9.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0141 -127.2926 -116.7572 18.7946 0.2680 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1308.59374210 Eh
Zero-point correction 0.223114 Eh
Thermal correction to Energy 0.241395 Eh
Thermal correction to Enthalpy 0.242339 Eh
Thermal correction to Gibbs Free Energy 0.173682 Eh
Sum of electronic and zero-point Energies -1308.370628 Eh
Sum of electronic and thermal Energies -1308.352348 Eh
Sum of electronic and thermal Enthalpies -1308.351403 Eh
Sum of electronic and thermal Free Energies -1308.420060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5589 4.0111 -0.0445 9.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4839 -125.8571 -116.7535 -19.2753 -0.4856 0.0558

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