GENERAL INFO

Title: 000008402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8740
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: -1046.26601008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -6.9447 -1.3602 7.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4298 -108.2717 -90.0979 0.0058 0.0567 -1.6350

JOB |

Energies

Energy Value Units
SCF Done: -1046.26608816 Eh
Zero-point correction 0.214098 Eh
Thermal correction to Energy 0.229403 Eh
Thermal correction to Enthalpy 0.230347 Eh
Thermal correction to Gibbs Free Energy 0.170646 Eh
Sum of electronic and zero-point Energies -1046.051990 Eh
Sum of electronic and thermal Energies -1046.036685 Eh
Sum of electronic and thermal Enthalpies -1046.035741 Eh
Sum of electronic and thermal Free Energies -1046.095442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 -7.0760 0.0466 7.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4299 -107.0955 -90.1274 -0.0256 0.0358 -1.8444

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