GENERAL INFO

Title: 000145435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 I 1 N 1 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: -502.099847822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5027 0.6681 0.0000 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7255 -42.7209 -45.8151 4.3130 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -502.099872459 Eh
Zero-point correction 0.008810 Eh
Thermal correction to Energy 0.013597 Eh
Thermal correction to Enthalpy 0.014541 Eh
Thermal correction to Gibbs Free Energy -0.021839 Eh
Sum of electronic and zero-point Energies -502.091062 Eh
Sum of electronic and thermal Energies -502.086275 Eh
Sum of electronic and thermal Enthalpies -502.085331 Eh
Sum of electronic and thermal Free Energies -502.121712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 1.3439 0.0000 2.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5293 -45.6079 -45.8148 -6.6426 0.0001 0.0000

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