GENERAL INFO

Title: 000011717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6996
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: -572.193583464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7281 0.9064 -0.6929 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2786 -38.6880 -38.4941 1.5688 0.9604 -2.0701

JOB |

Energies

Energy Value Units
SCF Done: -572.193572176 Eh
Zero-point correction 0.117236 Eh
Thermal correction to Energy 0.124906 Eh
Thermal correction to Enthalpy 0.125850 Eh
Thermal correction to Gibbs Free Energy 0.085856 Eh
Sum of electronic and zero-point Energies -572.076336 Eh
Sum of electronic and thermal Energies -572.068666 Eh
Sum of electronic and thermal Enthalpies -572.067722 Eh
Sum of electronic and thermal Free Energies -572.107716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6138 -1.2978 0.4776 2.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9774 -38.2921 -38.7606 -1.3042 -1.1256 -1.7475

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