GENERAL INFO

Title: 000257568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O3S
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: -1787.24685242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0461 -7.4802 -2.2447 7.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7758 -144.5038 -147.8234 -19.7727 -4.5591 -5.3341

JOB |

Energies

Energy Value Units
SCF Done: -1787.24684563 Eh
Zero-point correction 0.236370 Eh
Thermal correction to Energy 0.257534 Eh
Thermal correction to Enthalpy 0.258478 Eh
Thermal correction to Gibbs Free Energy 0.180789 Eh
Sum of electronic and zero-point Energies -1787.010475 Eh
Sum of electronic and thermal Energies -1786.989312 Eh
Sum of electronic and thermal Enthalpies -1786.988367 Eh
Sum of electronic and thermal Free Energies -1787.066057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 4.4498 6.4085 7.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5252 -149.0283 -142.1059 -14.0455 -19.3993 -2.2500

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