GENERAL INFO

Title: 000299073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3S
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: -1081.18784860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4754 3.9324 -1.3724 7.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5046 -93.8679 -97.4914 -16.9192 -0.0480 2.1271

JOB |

Energies

Energy Value Units
SCF Done: -1081.18784065 Eh
Zero-point correction 0.181770 Eh
Thermal correction to Energy 0.197047 Eh
Thermal correction to Enthalpy 0.197992 Eh
Thermal correction to Gibbs Free Energy 0.137287 Eh
Sum of electronic and zero-point Energies -1081.006071 Eh
Sum of electronic and thermal Energies -1080.990793 Eh
Sum of electronic and thermal Enthalpies -1080.989849 Eh
Sum of electronic and thermal Free Energies -1081.050554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5006 4.1133 0.3048 7.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1345 -94.6634 -96.6108 -16.7712 -3.0794 1.9496

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