GENERAL INFO

Title: 000235520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
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: -969.082143864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1538 0.9940 5.4485 8.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9752 -78.7670 -92.3198 -5.1490 11.1145 -0.4982

JOB |

Energies

Energy Value Units
SCF Done: -969.082098856 Eh
Zero-point correction 0.192418 Eh
Thermal correction to Energy 0.206891 Eh
Thermal correction to Enthalpy 0.207835 Eh
Thermal correction to Gibbs Free Energy 0.151052 Eh
Sum of electronic and zero-point Energies -968.889681 Eh
Sum of electronic and thermal Energies -968.875208 Eh
Sum of electronic and thermal Enthalpies -968.874264 Eh
Sum of electronic and thermal Free Energies -968.931047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0971 -0.6252 5.5660 8.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3272 -78.7624 -92.4129 -5.7112 -9.3238 -0.1360

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