GENERAL INFO

Title: 000275086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N2O3S
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: -849.127568959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -1.2142 -1.7164 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8067 -59.7093 -61.6576 5.0558 -7.1080 0.6482

JOB |

Energies

Energy Value Units
SCF Done: -849.127534212 Eh
Zero-point correction 0.077892 Eh
Thermal correction to Energy 0.087256 Eh
Thermal correction to Enthalpy 0.088201 Eh
Thermal correction to Gibbs Free Energy 0.042245 Eh
Sum of electronic and zero-point Energies -849.049642 Eh
Sum of electronic and thermal Energies -849.040278 Eh
Sum of electronic and thermal Enthalpies -849.039334 Eh
Sum of electronic and thermal Free Energies -849.085289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 -1.5264 1.4680 2.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4947 -59.7149 -62.3501 -4.1515 -7.3768 -0.8651

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