GENERAL INFO

Title: 000267918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O4S
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: -1267.99612115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 -5.4578 -0.1611 5.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7826 -132.9777 -117.7946 3.8029 1.2468 -3.5538

JOB |

Energies

Energy Value Units
SCF Done: -1267.99598462 Eh
Zero-point correction 0.242245 Eh
Thermal correction to Energy 0.259241 Eh
Thermal correction to Enthalpy 0.260185 Eh
Thermal correction to Gibbs Free Energy 0.196944 Eh
Sum of electronic and zero-point Energies -1267.753740 Eh
Sum of electronic and thermal Energies -1267.736744 Eh
Sum of electronic and thermal Enthalpies -1267.735800 Eh
Sum of electronic and thermal Free Energies -1267.799040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -5.1711 -1.8769 5.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9786 -131.2209 -117.6474 -6.2325 0.4462 -3.2124

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