GENERAL INFO

Title: 000224667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S
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: -1045.42456499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1021 -4.2218 -1.6024 6.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2839 -98.3731 -92.8872 -5.2479 -6.5467 4.2066

JOB |

Energies

Energy Value Units
SCF Done: -1045.42457320 Eh
Zero-point correction 0.208567 Eh
Thermal correction to Energy 0.223506 Eh
Thermal correction to Enthalpy 0.224450 Eh
Thermal correction to Gibbs Free Energy 0.165331 Eh
Sum of electronic and zero-point Energies -1045.216006 Eh
Sum of electronic and thermal Energies -1045.201067 Eh
Sum of electronic and thermal Enthalpies -1045.200123 Eh
Sum of electronic and thermal Free Energies -1045.259242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0120 4.5343 -0.7472 6.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2790 -96.2102 -94.7920 -6.0064 4.5931 -4.7259

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