GENERAL INFO

Title: 000236269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O5S
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: -1270.53005738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 2.6817 0.1526 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7187 -118.4317 -105.7482 5.4047 1.2678 0.8995

JOB |

Energies

Energy Value Units
SCF Done: -1270.53000440 Eh
Zero-point correction 0.217872 Eh
Thermal correction to Energy 0.234070 Eh
Thermal correction to Enthalpy 0.235014 Eh
Thermal correction to Gibbs Free Energy 0.173223 Eh
Sum of electronic and zero-point Energies -1270.312132 Eh
Sum of electronic and thermal Energies -1270.295934 Eh
Sum of electronic and thermal Enthalpies -1270.294990 Eh
Sum of electronic and thermal Free Energies -1270.356781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9869 -0.1746 -2.4116 3.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7591 -106.1460 -120.0885 1.0924 -9.6828 -2.1967

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