GENERAL INFO

Title: 000150872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 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: -890.754875578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 -0.5998 -0.0272 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4907 -76.0959 -73.4046 1.6369 -0.7751 0.6089

JOB |

Energies

Energy Value Units
SCF Done: -890.754896252 Eh
Zero-point correction 0.139324 Eh
Thermal correction to Energy 0.150412 Eh
Thermal correction to Enthalpy 0.151357 Eh
Thermal correction to Gibbs Free Energy 0.101441 Eh
Sum of electronic and zero-point Energies -890.615572 Eh
Sum of electronic and thermal Energies -890.604484 Eh
Sum of electronic and thermal Enthalpies -890.603540 Eh
Sum of electronic and thermal Free Energies -890.653455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6516 0.4733 0.0613 1.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9255 -76.1521 -73.3800 -0.4162 0.6547 0.5365

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