GENERAL INFO

Title: 000290241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2S
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: -1044.23385622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0394 2.7540 -0.0655 4.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7033 -95.4188 -94.9273 -0.4832 -0.0589 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1044.23386787 Eh
Zero-point correction 0.189818 Eh
Thermal correction to Energy 0.202260 Eh
Thermal correction to Enthalpy 0.203205 Eh
Thermal correction to Gibbs Free Energy 0.151104 Eh
Sum of electronic and zero-point Energies -1044.044050 Eh
Sum of electronic and thermal Energies -1044.031608 Eh
Sum of electronic and thermal Enthalpies -1044.030663 Eh
Sum of electronic and thermal Free Energies -1044.082763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0761 -2.6998 -0.0417 4.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3536 -96.3119 -94.9278 0.3436 0.0852 -0.0168

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