GENERAL INFO

Title: 000245220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IN4S
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: -976.016847547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6353 -0.6971 2.0081 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7969 -111.6678 -111.9299 -3.4799 -6.1086 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -976.016863683 Eh
Zero-point correction 0.173983 Eh
Thermal correction to Energy 0.187081 Eh
Thermal correction to Enthalpy 0.188025 Eh
Thermal correction to Gibbs Free Energy 0.130693 Eh
Sum of electronic and zero-point Energies -975.842881 Eh
Sum of electronic and thermal Energies -975.829783 Eh
Sum of electronic and thermal Enthalpies -975.828838 Eh
Sum of electronic and thermal Free Energies -975.886170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5869 0.0046 2.2685 6.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1453 -110.7888 -110.8719 -1.3097 9.6706 -0.5547

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