GENERAL INFO

Title: 000128851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 1 O 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: -643.764715081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6653 2.4338 0.0041 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4697 -46.4344 -40.6621 4.2108 0.0062 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -643.764709251 Eh
Zero-point correction 0.055986 Eh
Thermal correction to Energy 0.062710 Eh
Thermal correction to Enthalpy 0.063654 Eh
Thermal correction to Gibbs Free Energy 0.024085 Eh
Sum of electronic and zero-point Energies -643.708723 Eh
Sum of electronic and thermal Energies -643.701999 Eh
Sum of electronic and thermal Enthalpies -643.701055 Eh
Sum of electronic and thermal Free Energies -643.740624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 -2.6283 0.0009 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6667 -45.1199 -40.6620 5.9714 -0.0013 0.0007

Report data Creative Commons License
This HTML file Creative Commons License