GENERAL INFO

Title: 000253863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2S
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: -1155.99124657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9904 -1.0929 -0.3196 5.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0985 -112.5925 -107.6580 -4.0276 -1.2772 0.2809

JOB |

Energies

Energy Value Units
SCF Done: -1155.99121496 Eh
Zero-point correction 0.240229 Eh
Thermal correction to Energy 0.258063 Eh
Thermal correction to Enthalpy 0.259007 Eh
Thermal correction to Gibbs Free Energy 0.193224 Eh
Sum of electronic and zero-point Energies -1155.750986 Eh
Sum of electronic and thermal Energies -1155.733152 Eh
Sum of electronic and thermal Enthalpies -1155.732208 Eh
Sum of electronic and thermal Free Energies -1155.797991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9865 1.1503 0.1160 5.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6694 -112.3129 -107.7681 4.2602 0.6224 0.2322

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