GENERAL INFO

Title: 000229171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4S
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: -1250.65265276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8339 -3.4739 1.7987 6.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2772 -123.6677 -113.3315 19.5376 -6.9251 3.6708

JOB |

Energies

Energy Value Units
SCF Done: -1250.65261749 Eh
Zero-point correction 0.224938 Eh
Thermal correction to Energy 0.244487 Eh
Thermal correction to Enthalpy 0.245431 Eh
Thermal correction to Gibbs Free Energy 0.172741 Eh
Sum of electronic and zero-point Energies -1250.427679 Eh
Sum of electronic and thermal Energies -1250.408130 Eh
Sum of electronic and thermal Enthalpies -1250.407186 Eh
Sum of electronic and thermal Free Energies -1250.479877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3125 2.7046 -1.7713 6.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0798 -127.5160 -114.4858 -18.3487 7.2737 5.8652

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