GENERAL INFO

Title: 000139610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 1 O 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -528.293681564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5095 -3.3290 0.0000 4.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4638 -25.3983 -23.4156 -1.9875 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.293715578 Eh
Zero-point correction 0.015973 Eh
Thermal correction to Energy 0.019429 Eh
Thermal correction to Enthalpy 0.020373 Eh
Thermal correction to Gibbs Free Energy -0.009436 Eh
Sum of electronic and zero-point Energies -528.277743 Eh
Sum of electronic and thermal Energies -528.274286 Eh
Sum of electronic and thermal Enthalpies -528.273342 Eh
Sum of electronic and thermal Free Energies -528.303152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7472 3.1356 0.0000 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3177 -26.7276 -23.4155 1.3604 0.0000 0.0000

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