GENERAL INFO

Title: 000213325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2S
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: -1122.49590813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 2.9029 0.0089 3.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3380 -105.3132 -107.8144 18.0836 0.0573 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1122.49591218 Eh
Zero-point correction 0.236475 Eh
Thermal correction to Energy 0.253574 Eh
Thermal correction to Enthalpy 0.254518 Eh
Thermal correction to Gibbs Free Energy 0.191011 Eh
Sum of electronic and zero-point Energies -1122.259437 Eh
Sum of electronic and thermal Energies -1122.242339 Eh
Sum of electronic and thermal Enthalpies -1122.241394 Eh
Sum of electronic and thermal Free Energies -1122.304901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1059 2.9104 -0.0199 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2557 -105.6398 -107.8146 -17.1019 0.1176 0.0233

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