GENERAL INFO

Title: 000215723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.41227830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 1.5979 -0.5467 2.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0148 -81.3778 -106.1923 3.7947 -1.5855 -6.1201

JOB |

Energies

Energy Value Units
SCF Done: -1083.41228626 Eh
Zero-point correction 0.211699 Eh
Thermal correction to Energy 0.228143 Eh
Thermal correction to Enthalpy 0.229087 Eh
Thermal correction to Gibbs Free Energy 0.166660 Eh
Sum of electronic and zero-point Energies -1083.200587 Eh
Sum of electronic and thermal Energies -1083.184143 Eh
Sum of electronic and thermal Enthalpies -1083.183199 Eh
Sum of electronic and thermal Free Energies -1083.245626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8317 -1.0553 0.6253 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6801 -81.4818 -105.3278 1.3741 -0.5506 -7.8009

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