GENERAL INFO

Title: 000264885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4O3S
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: -1766.52023570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9086 0.1218 5.7935 6.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9648 -131.6654 -136.1285 -0.7071 -9.1210 -0.3262

JOB |

Energies

Energy Value Units
SCF Done: -1766.52028308 Eh
Zero-point correction 0.246278 Eh
Thermal correction to Energy 0.265772 Eh
Thermal correction to Enthalpy 0.266717 Eh
Thermal correction to Gibbs Free Energy 0.197618 Eh
Sum of electronic and zero-point Energies -1766.274005 Eh
Sum of electronic and thermal Energies -1766.254511 Eh
Sum of electronic and thermal Enthalpies -1766.253567 Eh
Sum of electronic and thermal Free Energies -1766.322665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2584 0.1875 -5.5402 6.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7624 -131.8323 -136.1713 1.2918 -12.1267 1.5902

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