GENERAL INFO

Title: 000214853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2S
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: -1007.29548194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2349 6.5245 -2.2940 6.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1660 -92.4681 -90.7032 -6.1795 1.9887 2.2714

JOB |

Energies

Energy Value Units
SCF Done: -1007.29544051 Eh
Zero-point correction 0.201063 Eh
Thermal correction to Energy 0.215613 Eh
Thermal correction to Enthalpy 0.216557 Eh
Thermal correction to Gibbs Free Energy 0.158545 Eh
Sum of electronic and zero-point Energies -1007.094377 Eh
Sum of electronic and thermal Energies -1007.079828 Eh
Sum of electronic and thermal Enthalpies -1007.078884 Eh
Sum of electronic and thermal Free Energies -1007.136895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 6.9183 0.0692 6.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3250 -93.4056 -89.4688 -7.3582 0.2772 -0.2185

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