GENERAL INFO

Title: 000153188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98358
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: -1046.35006684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9883 2.7717 2.5045 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1680 -100.1382 -102.5186 11.8512 8.9017 7.1786

JOB |

Energies

Energy Value Units
SCF Done: -1046.35007148 Eh
Zero-point correction 0.214248 Eh
Thermal correction to Energy 0.230118 Eh
Thermal correction to Enthalpy 0.231062 Eh
Thermal correction to Gibbs Free Energy 0.169098 Eh
Sum of electronic and zero-point Energies -1046.135824 Eh
Sum of electronic and thermal Energies -1046.119954 Eh
Sum of electronic and thermal Enthalpies -1046.119010 Eh
Sum of electronic and thermal Free Energies -1046.180973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1448 -3.6050 -0.0490 4.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5993 -93.4604 -108.6333 17.2141 0.5256 -0.1682

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