GENERAL INFO

Title: 000289747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2S
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: -1005.92664486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 -5.1108 -0.4385 5.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7694 -97.0859 -88.5931 -2.4483 -16.7840 -1.5485

JOB |

Energies

Energy Value Units
SCF Done: -1005.92665437 Eh
Zero-point correction 0.174010 Eh
Thermal correction to Energy 0.189072 Eh
Thermal correction to Enthalpy 0.190016 Eh
Thermal correction to Gibbs Free Energy 0.129511 Eh
Sum of electronic and zero-point Energies -1005.752644 Eh
Sum of electronic and thermal Energies -1005.737582 Eh
Sum of electronic and thermal Enthalpies -1005.736638 Eh
Sum of electronic and thermal Free Energies -1005.797143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2926 3.2012 -3.6156 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7558 -86.7039 -96.3019 8.9106 13.3459 2.9333

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