GENERAL INFO

Title: 000293089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190837
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: -1121.30674200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 -4.6881 -1.1261 5.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1001 -112.4847 -101.3336 -11.9004 4.4315 -10.0630

JOB |

Energies

Energy Value Units
SCF Done: -1121.30667885 Eh
Zero-point correction 0.215738 Eh
Thermal correction to Energy 0.232113 Eh
Thermal correction to Enthalpy 0.233057 Eh
Thermal correction to Gibbs Free Energy 0.169039 Eh
Sum of electronic and zero-point Energies -1121.090941 Eh
Sum of electronic and thermal Energies -1121.074566 Eh
Sum of electronic and thermal Enthalpies -1121.073622 Eh
Sum of electronic and thermal Free Energies -1121.137640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4876 3.7545 -3.1930 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5438 -103.1465 -113.4765 -10.5664 3.0197 9.7706

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