GENERAL INFO

Title: 000283352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15IN2S
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: -756.051015081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9932 -4.4569 -8.4086 9.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1179 -89.5540 -98.2134 5.9652 7.6452 -13.2804

JOB |

Energies

Energy Value Units
SCF Done: -756.050927788 Eh
Zero-point correction 0.207906 Eh
Thermal correction to Energy 0.223226 Eh
Thermal correction to Enthalpy 0.224171 Eh
Thermal correction to Gibbs Free Energy 0.163949 Eh
Sum of electronic and zero-point Energies -755.843022 Eh
Sum of electronic and thermal Energies -755.827701 Eh
Sum of electronic and thermal Enthalpies -755.826757 Eh
Sum of electronic and thermal Free Energies -755.886978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3296 3.3554 1.1109 9.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5792 -78.2373 -77.3149 -2.6680 2.1442 -1.8172

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