GENERAL INFO

Title: 000261916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S
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: -1121.47045642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 -0.8091 -0.4579 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9718 -104.7500 -106.4841 0.9148 0.0191 4.5617

JOB |

Energies

Energy Value Units
SCF Done: -1121.47042078 Eh
Zero-point correction 0.218634 Eh
Thermal correction to Energy 0.234750 Eh
Thermal correction to Enthalpy 0.235694 Eh
Thermal correction to Gibbs Free Energy 0.172079 Eh
Sum of electronic and zero-point Energies -1121.251787 Eh
Sum of electronic and thermal Energies -1121.235671 Eh
Sum of electronic and thermal Enthalpies -1121.234727 Eh
Sum of electronic and thermal Free Energies -1121.298342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2387 -0.8605 0.3697 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7187 -103.8970 -107.6308 -1.4327 0.3681 -4.0556

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