GENERAL INFO

Title: 000147564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2 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: -1121.34036496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0960 1.8630 5.6129 6.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2320 -95.5907 -118.9842 -12.9600 3.6447 -9.9946

JOB |

Energies

Energy Value Units
SCF Done: -1121.34042257 Eh
Zero-point correction 0.218364 Eh
Thermal correction to Energy 0.234224 Eh
Thermal correction to Enthalpy 0.235168 Eh
Thermal correction to Gibbs Free Energy 0.174509 Eh
Sum of electronic and zero-point Energies -1121.122059 Eh
Sum of electronic and thermal Energies -1121.106198 Eh
Sum of electronic and thermal Enthalpies -1121.105254 Eh
Sum of electronic and thermal Free Energies -1121.165913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 0.8455 -5.8415 6.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2489 -95.2008 -120.1270 11.9586 1.7104 5.7763

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