GENERAL INFO

Title: 000006634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 O 2 S 1
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: -1612.71680259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8803 4.4315 -4.0284 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0306 -120.4597 -113.9364 -29.8055 -14.1205 10.3449

JOB |

Energies

Energy Value Units
SCF Done: -1612.71679114 Eh
Zero-point correction 0.182520 Eh
Thermal correction to Energy 0.199780 Eh
Thermal correction to Enthalpy 0.200724 Eh
Thermal correction to Gibbs Free Energy 0.135530 Eh
Sum of electronic and zero-point Energies -1612.534271 Eh
Sum of electronic and thermal Energies -1612.517012 Eh
Sum of electronic and thermal Enthalpies -1612.516067 Eh
Sum of electronic and thermal Free Energies -1612.581261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3809 3.1316 -5.3563 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0142 -113.2546 -121.8594 -34.2914 -1.3780 8.7390

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