GENERAL INFO

Title: 000052762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1 S 1
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: -1046.30994284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8499 1.6969 -0.9429 8.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5474 -98.5198 -100.3796 -12.9332 9.5075 1.5373

JOB |

Energies

Energy Value Units
SCF Done: -1046.30990965 Eh
Zero-point correction 0.214035 Eh
Thermal correction to Energy 0.229153 Eh
Thermal correction to Enthalpy 0.230097 Eh
Thermal correction to Gibbs Free Energy 0.168350 Eh
Sum of electronic and zero-point Energies -1046.095874 Eh
Sum of electronic and thermal Energies -1046.080757 Eh
Sum of electronic and thermal Enthalpies -1046.079812 Eh
Sum of electronic and thermal Free Energies -1046.141560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8180 -1.3238 -1.5867 8.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5339 -97.8271 -101.6579 -12.3364 -11.8911 -1.4849

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