GENERAL INFO

Title: 000190726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2 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: -1044.17724718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 -5.3490 0.0000 5.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7129 -98.6688 -97.4631 5.5156 -0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1044.17727191 Eh
Zero-point correction 0.185370 Eh
Thermal correction to Energy 0.199439 Eh
Thermal correction to Enthalpy 0.200383 Eh
Thermal correction to Gibbs Free Energy 0.142421 Eh
Sum of electronic and zero-point Energies -1043.991902 Eh
Sum of electronic and thermal Energies -1043.977833 Eh
Sum of electronic and thermal Enthalpies -1043.976889 Eh
Sum of electronic and thermal Free Energies -1044.034851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7179 5.4243 0.0000 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9819 -97.4912 -97.4629 2.7664 0.0008 -0.0002

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