GENERAL INFO

Title: 000223691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN4S
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: -1347.25344758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7064 -1.7744 0.0003 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0553 -100.2708 -90.5572 2.8168 0.0040 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1347.25341989 Eh
Zero-point correction 0.138757 Eh
Thermal correction to Energy 0.150828 Eh
Thermal correction to Enthalpy 0.151772 Eh
Thermal correction to Gibbs Free Energy 0.098643 Eh
Sum of electronic and zero-point Energies -1347.114663 Eh
Sum of electronic and thermal Energies -1347.102592 Eh
Sum of electronic and thermal Enthalpies -1347.101648 Eh
Sum of electronic and thermal Free Energies -1347.154777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9860 -1.4553 0.0009 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8333 -99.7913 -90.5561 -1.6923 0.0050 0.0074

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