GENERAL INFO

Title: 000097436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -572.190913360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9449 -0.7806 0.9074 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0555 -38.2672 -36.7099 3.3430 2.4074 -1.6778

JOB |

Energies

Energy Value Units
SCF Done: -572.190902750 Eh
Zero-point correction 0.117979 Eh
Thermal correction to Energy 0.125463 Eh
Thermal correction to Enthalpy 0.126408 Eh
Thermal correction to Gibbs Free Energy 0.086404 Eh
Sum of electronic and zero-point Energies -572.072924 Eh
Sum of electronic and thermal Energies -572.065439 Eh
Sum of electronic and thermal Enthalpies -572.064495 Eh
Sum of electronic and thermal Free Energies -572.104499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 -0.8620 0.8499 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1949 -38.0351 -37.0405 3.2909 2.4183 -1.7094

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