GENERAL INFO

Title: 000161895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 3 S 1
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: -925.373143196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8302 -1.6748 -0.0315 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1805 -60.7102 -70.7704 -12.5381 -0.0646 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -925.373109382 Eh
Zero-point correction 0.093111 Eh
Thermal correction to Energy 0.103173 Eh
Thermal correction to Enthalpy 0.104118 Eh
Thermal correction to Gibbs Free Energy 0.055969 Eh
Sum of electronic and zero-point Energies -925.279998 Eh
Sum of electronic and thermal Energies -925.269936 Eh
Sum of electronic and thermal Enthalpies -925.268992 Eh
Sum of electronic and thermal Free Energies -925.317141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9241 1.5048 0.0344 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0360 -61.9046 -70.7704 14.8929 0.0876 0.0272

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