GENERAL INFO

Title: 000246911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NS
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: -609.037051593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 0.4128 0.1368 4.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1921 -43.9153 -44.0319 -1.8402 -1.9743 -0.0893

JOB |

Energies

Energy Value Units
SCF Done: -609.037035894 Eh
Zero-point correction 0.101240 Eh
Thermal correction to Energy 0.109017 Eh
Thermal correction to Enthalpy 0.109961 Eh
Thermal correction to Gibbs Free Energy 0.068912 Eh
Sum of electronic and zero-point Energies -608.935796 Eh
Sum of electronic and thermal Energies -608.928019 Eh
Sum of electronic and thermal Enthalpies -608.927074 Eh
Sum of electronic and thermal Free Energies -608.968124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9076 0.0674 0.1249 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8980 -44.2206 -44.0015 -3.1960 -2.0800 -0.2013

Report data Creative Commons License
This HTML file Creative Commons License