GENERAL INFO

Title: 000215701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O3S
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: -1810.45542842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8296 -2.9387 5.3615 7.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2388 -146.5467 -150.7356 -0.3223 -20.8490 9.8879

JOB |

Energies

Energy Value Units
SCF Done: -1810.45546761 Eh
Zero-point correction 0.279644 Eh
Thermal correction to Energy 0.301643 Eh
Thermal correction to Enthalpy 0.302588 Eh
Thermal correction to Gibbs Free Energy 0.225184 Eh
Sum of electronic and zero-point Energies -1810.175823 Eh
Sum of electronic and thermal Energies -1810.153824 Eh
Sum of electronic and thermal Enthalpies -1810.152880 Eh
Sum of electronic and thermal Free Energies -1810.230283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8565 2.1155 5.7178 7.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5548 -144.6568 -153.2340 -3.7159 18.1111 -9.3576

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