GENERAL INFO

Title: 000178510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 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: -986.399796967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0434 -6.9216 -2.2740 8.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7500 -86.0793 -84.8363 20.3054 -3.4079 -1.2635

JOB |

Energies

Energy Value Units
SCF Done: -986.399844594 Eh
Zero-point correction 0.206636 Eh
Thermal correction to Energy 0.220965 Eh
Thermal correction to Enthalpy 0.221909 Eh
Thermal correction to Gibbs Free Energy 0.162750 Eh
Sum of electronic and zero-point Energies -986.193209 Eh
Sum of electronic and thermal Energies -986.178880 Eh
Sum of electronic and thermal Enthalpies -986.177936 Eh
Sum of electronic and thermal Free Energies -986.237094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7008 7.4107 1.2246 8.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0992 -87.6456 -84.2899 -22.2623 6.2226 -0.4832

Report data Creative Commons License
This HTML file Creative Commons License