GENERAL INFO

Title: 000220999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O4S
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: -1001.60481003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 1.3222 3.0885 3.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3778 -67.1187 -77.4199 -5.5114 12.3923 4.2981

JOB |

Energies

Energy Value Units
SCF Done: -1001.60480180 Eh
Zero-point correction 0.117124 Eh
Thermal correction to Energy 0.129753 Eh
Thermal correction to Enthalpy 0.130697 Eh
Thermal correction to Gibbs Free Energy 0.077392 Eh
Sum of electronic and zero-point Energies -1001.487678 Eh
Sum of electronic and thermal Energies -1001.475049 Eh
Sum of electronic and thermal Enthalpies -1001.474105 Eh
Sum of electronic and thermal Free Energies -1001.527410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3102 -1.6909 2.8983 3.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9852 -66.3858 -79.0826 -4.4883 -12.4471 -2.8945

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