GENERAL INFO

Title: 000256294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO4S
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: -1561.57883956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8945 2.8563 -0.4466 10.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6796 -106.3130 -114.4138 -1.1127 -2.3851 0.2718

JOB |

Energies

Energy Value Units
SCF Done: -1561.57881011 Eh
Zero-point correction 0.182598 Eh
Thermal correction to Energy 0.199711 Eh
Thermal correction to Enthalpy 0.200655 Eh
Thermal correction to Gibbs Free Energy 0.134405 Eh
Sum of electronic and zero-point Energies -1561.396212 Eh
Sum of electronic and thermal Energies -1561.379099 Eh
Sum of electronic and thermal Enthalpies -1561.378155 Eh
Sum of electronic and thermal Free Energies -1561.444405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9204 2.8004 0.0732 10.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7707 -106.1873 -114.2159 -2.8573 -0.8711 0.2858

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