GENERAL INFO

Title: 000074231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -644.690258707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0147 -0.2965 -0.0008 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9606 -40.3815 -50.0183 2.3003 -0.0015 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -644.690254317 Eh
Zero-point correction 0.063917 Eh
Thermal correction to Energy 0.069823 Eh
Thermal correction to Enthalpy 0.070767 Eh
Thermal correction to Gibbs Free Energy 0.033683 Eh
Sum of electronic and zero-point Energies -644.626337 Eh
Sum of electronic and thermal Energies -644.620431 Eh
Sum of electronic and thermal Enthalpies -644.619487 Eh
Sum of electronic and thermal Free Energies -644.656571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9692 0.6733 0.0008 4.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4543 -39.9775 -50.0184 -0.7859 0.0020 0.0008

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