GENERAL INFO

Title: 000269260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -929.878457524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3262 1.6497 0.8094 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2771 -79.0926 -69.1196 3.7082 2.9619 4.8491

JOB |

Energies

Energy Value Units
SCF Done: -929.878439902 Eh
Zero-point correction 0.162211 Eh
Thermal correction to Energy 0.174848 Eh
Thermal correction to Enthalpy 0.175792 Eh
Thermal correction to Gibbs Free Energy 0.122563 Eh
Sum of electronic and zero-point Energies -929.716229 Eh
Sum of electronic and thermal Energies -929.703592 Eh
Sum of electronic and thermal Enthalpies -929.702648 Eh
Sum of electronic and thermal Free Energies -929.755877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5585 -0.8004 1.2657 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3386 -72.9801 -78.6411 7.9468 1.8538 5.1649

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