GENERAL INFO

Title: 000299106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O4S
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: -1360.23772679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9818 -2.2497 -2.0188 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3178 -123.1310 -126.1517 10.1935 7.7764 -9.6175

JOB |

Energies

Energy Value Units
SCF Done: -1360.23766550 Eh
Zero-point correction 0.241702 Eh
Thermal correction to Energy 0.260708 Eh
Thermal correction to Enthalpy 0.261652 Eh
Thermal correction to Gibbs Free Energy 0.193033 Eh
Sum of electronic and zero-point Energies -1359.995963 Eh
Sum of electronic and thermal Energies -1359.976958 Eh
Sum of electronic and thermal Enthalpies -1359.976014 Eh
Sum of electronic and thermal Free Energies -1360.044633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 2.8021 0.5021 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1825 -136.6452 -117.1714 -9.2392 -0.3720 -7.2630

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