GENERAL INFO

Title: 000251547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S
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: -1082.21086393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2764 1.0788 0.3540 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4296 -110.6665 -100.8118 1.0616 -2.7962 -4.8852

JOB |

Energies

Energy Value Units
SCF Done: -1082.21087980 Eh
Zero-point correction 0.191562 Eh
Thermal correction to Energy 0.204103 Eh
Thermal correction to Enthalpy 0.205047 Eh
Thermal correction to Gibbs Free Energy 0.151646 Eh
Sum of electronic and zero-point Energies -1082.019318 Eh
Sum of electronic and thermal Energies -1082.006777 Eh
Sum of electronic and thermal Enthalpies -1082.005833 Eh
Sum of electronic and thermal Free Energies -1082.059234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2765 -1.1317 0.0841 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4969 -112.9220 -98.8028 0.1068 3.0065 0.0253

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