GENERAL INFO

Title: 000283994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O4S
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: -1307.25548036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9931 1.5022 2.4401 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8651 -116.5863 -127.7245 -29.7337 -8.0688 4.8944

JOB |

Energies

Energy Value Units
SCF Done: -1307.25542580 Eh
Zero-point correction 0.267892 Eh
Thermal correction to Energy 0.288028 Eh
Thermal correction to Enthalpy 0.288972 Eh
Thermal correction to Gibbs Free Energy 0.215183 Eh
Sum of electronic and zero-point Energies -1306.987534 Eh
Sum of electronic and thermal Energies -1306.967398 Eh
Sum of electronic and thermal Enthalpies -1306.966454 Eh
Sum of electronic and thermal Free Energies -1307.040243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9980 1.9689 -2.0759 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7260 -107.1274 -127.3885 26.8626 3.7161 4.7670

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