GENERAL INFO

Title: 000090581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 N 2 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: -622.633524467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2939 0.0001 0.0001 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0342 -48.2380 -40.5777 0.0004 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -622.633524466 Eh
Zero-point correction 0.046433 Eh
Thermal correction to Energy 0.051229 Eh
Thermal correction to Enthalpy 0.052173 Eh
Thermal correction to Gibbs Free Energy 0.017671 Eh
Sum of electronic and zero-point Energies -622.587091 Eh
Sum of electronic and thermal Energies -622.582295 Eh
Sum of electronic and thermal Enthalpies -622.581351 Eh
Sum of electronic and thermal Free Energies -622.615853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2939 0.0000 0.0001 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6298 -48.2380 -40.5777 0.0000 -0.0002 -0.0002

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