GENERAL INFO

Title: 000133639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3 S 1
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: -1119.36458643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9101 -2.8770 -1.1956 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5974 -101.9483 -100.3273 -0.9269 -6.7802 -1.7440

JOB |

Energies

Energy Value Units
SCF Done: -1119.36459925 Eh
Zero-point correction 0.191700 Eh
Thermal correction to Energy 0.206121 Eh
Thermal correction to Enthalpy 0.207065 Eh
Thermal correction to Gibbs Free Energy 0.148116 Eh
Sum of electronic and zero-point Energies -1119.172900 Eh
Sum of electronic and thermal Energies -1119.158478 Eh
Sum of electronic and thermal Enthalpies -1119.157534 Eh
Sum of electronic and thermal Free Energies -1119.216483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8867 3.0386 0.7819 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7855 -102.2870 -100.2241 0.3154 6.4298 -1.6164

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