GENERAL INFO

Title: 000237484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O3S
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: -888.412573346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6481 1.0679 2.6309 7.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4979 -67.4734 -74.4228 -6.4579 2.8067 -0.7321

JOB |

Energies

Energy Value Units
SCF Done: -888.412597113 Eh
Zero-point correction 0.106936 Eh
Thermal correction to Energy 0.117838 Eh
Thermal correction to Enthalpy 0.118782 Eh
Thermal correction to Gibbs Free Energy 0.069766 Eh
Sum of electronic and zero-point Energies -888.305661 Eh
Sum of electronic and thermal Energies -888.294759 Eh
Sum of electronic and thermal Enthalpies -888.293815 Eh
Sum of electronic and thermal Free Energies -888.342832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0279 1.0894 1.2976 7.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6499 -69.1655 -70.9768 -3.6529 5.6198 -2.0410

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