GENERAL INFO

Title: 000100962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -648.291678449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9286 -3.3338 -0.0394 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3639 -50.8595 -50.3336 0.3087 -0.0465 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -648.291678944 Eh
Zero-point correction 0.129597 Eh
Thermal correction to Energy 0.138938 Eh
Thermal correction to Enthalpy 0.139882 Eh
Thermal correction to Gibbs Free Energy 0.093724 Eh
Sum of electronic and zero-point Energies -648.162082 Eh
Sum of electronic and thermal Energies -648.152741 Eh
Sum of electronic and thermal Enthalpies -648.151797 Eh
Sum of electronic and thermal Free Energies -648.197955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8280 3.4490 0.0039 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5108 -50.4991 -50.3330 2.3719 0.0679 -0.0042

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