GENERAL INFO

Title: 000009322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -490.772491284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3698 0.0000 0.0000 0.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4984 -27.4162 -27.4162 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -490.772491285 Eh
Zero-point correction 0.008089 Eh
Thermal correction to Energy 0.011125 Eh
Thermal correction to Enthalpy 0.012069 Eh
Thermal correction to Gibbs Free Energy -0.014549 Eh
Sum of electronic and zero-point Energies -490.764402 Eh
Sum of electronic and thermal Energies -490.761366 Eh
Sum of electronic and thermal Enthalpies -490.760422 Eh
Sum of electronic and thermal Free Energies -490.787040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9585 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4162 -27.4162 -40.2685 0.0000 0.0000 0.0000

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