GENERAL INFO

Title: 000119417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90174
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: -648.293952582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 2.3328 -1.4310 3.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2577 -52.4454 -50.4133 -9.1250 -1.4719 -0.1720

JOB |

Energies

Energy Value Units
SCF Done: -648.293937242 Eh
Zero-point correction 0.128278 Eh
Thermal correction to Energy 0.137680 Eh
Thermal correction to Enthalpy 0.138624 Eh
Thermal correction to Gibbs Free Energy 0.094318 Eh
Sum of electronic and zero-point Energies -648.165659 Eh
Sum of electronic and thermal Energies -648.156258 Eh
Sum of electronic and thermal Enthalpies -648.155313 Eh
Sum of electronic and thermal Free Energies -648.199619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 -2.5847 1.8252 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5055 -59.6864 -50.1954 7.3368 0.6169 1.5364

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