GENERAL INFO

Title: 000077735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 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: -808.356687354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5684 -2.5780 -0.6016 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4036 -61.3800 -57.9507 -2.4087 -1.5875 -2.8516

JOB |

Energies

Energy Value Units
SCF Done: -808.356695113 Eh
Zero-point correction 0.083148 Eh
Thermal correction to Energy 0.092217 Eh
Thermal correction to Enthalpy 0.093161 Eh
Thermal correction to Gibbs Free Energy 0.048063 Eh
Sum of electronic and zero-point Energies -808.273547 Eh
Sum of electronic and thermal Energies -808.264478 Eh
Sum of electronic and thermal Enthalpies -808.263534 Eh
Sum of electronic and thermal Free Energies -808.308632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8698 -2.1073 -0.9644 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7339 -61.4006 -58.5342 -2.9496 -0.8833 -3.3433

Report data Creative Commons License
This HTML file Creative Commons License