GENERAL INFO

Title: 000250742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O5S
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: -1327.34427872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0374 5.6191 -1.6616 6.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3580 -109.5131 -118.7419 9.5577 7.8450 4.3549

JOB |

Energies

Energy Value Units
SCF Done: -1327.34422102 Eh
Zero-point correction 0.258802 Eh
Thermal correction to Energy 0.279105 Eh
Thermal correction to Enthalpy 0.280049 Eh
Thermal correction to Gibbs Free Energy 0.207169 Eh
Sum of electronic and zero-point Energies -1327.085419 Eh
Sum of electronic and thermal Energies -1327.065116 Eh
Sum of electronic and thermal Enthalpies -1327.064172 Eh
Sum of electronic and thermal Free Energies -1327.137052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 5.7515 1.6898 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2325 -108.4459 -118.4775 -9.3816 7.4502 -5.1706

Report data Creative Commons License
This HTML file Creative Commons License