GENERAL INFO

Title: 000239463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3S
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: -1485.87037161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6223 -1.8790 0.8669 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7671 -106.5826 -111.6422 1.1490 -5.1926 4.9659

JOB |

Energies

Energy Value Units
SCF Done: -1485.87035999 Eh
Zero-point correction 0.217222 Eh
Thermal correction to Energy 0.233029 Eh
Thermal correction to Enthalpy 0.233973 Eh
Thermal correction to Gibbs Free Energy 0.170230 Eh
Sum of electronic and zero-point Energies -1485.653138 Eh
Sum of electronic and thermal Energies -1485.637331 Eh
Sum of electronic and thermal Enthalpies -1485.636387 Eh
Sum of electronic and thermal Free Energies -1485.700130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 -0.4822 2.0267 2.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4226 -108.7766 -108.1182 -5.4827 2.4277 4.9317

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