GENERAL INFO

Title: 000234413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135915
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: -1308.92107294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2797 -5.9807 -3.1026 7.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3208 -116.2967 -111.3009 0.8372 -10.0423 2.7287

JOB |

Energies

Energy Value Units
SCF Done: -1308.92107005 Eh
Zero-point correction 0.225345 Eh
Thermal correction to Energy 0.244838 Eh
Thermal correction to Enthalpy 0.245782 Eh
Thermal correction to Gibbs Free Energy 0.175183 Eh
Sum of electronic and zero-point Energies -1308.695725 Eh
Sum of electronic and thermal Energies -1308.676232 Eh
Sum of electronic and thermal Enthalpies -1308.675288 Eh
Sum of electronic and thermal Free Energies -1308.745887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5573 6.2952 1.9667 7.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9300 -113.6372 -112.6613 -1.7152 9.4656 2.9379

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