GENERAL INFO

Title: 000067515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -568.585823930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9654 0.1194 0.0000 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3500 -31.4180 -38.9144 0.0217 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -568.585851127 Eh
Zero-point correction 0.053230 Eh
Thermal correction to Energy 0.057326 Eh
Thermal correction to Enthalpy 0.058270 Eh
Thermal correction to Gibbs Free Energy 0.025914 Eh
Sum of electronic and zero-point Energies -568.532621 Eh
Sum of electronic and thermal Energies -568.528525 Eh
Sum of electronic and thermal Enthalpies -568.527581 Eh
Sum of electronic and thermal Free Energies -568.559937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3931 2.6206 0.0000 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7534 -36.2647 -38.9143 -1.5942 0.0001 -0.0001

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