GENERAL INFO

Title: 000130209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 5 S 1
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: -1490.62624729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7624 3.7876 2.3583 10.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1263 -122.9737 -142.8589 3.6500 -2.9154 -19.2218

JOB |

Energies

Energy Value Units
SCF Done: -1490.62623152 Eh
Zero-point correction 0.261212 Eh
Thermal correction to Energy 0.283179 Eh
Thermal correction to Enthalpy 0.284123 Eh
Thermal correction to Gibbs Free Energy 0.208167 Eh
Sum of electronic and zero-point Energies -1490.365019 Eh
Sum of electronic and thermal Energies -1490.343053 Eh
Sum of electronic and thermal Enthalpies -1490.342109 Eh
Sum of electronic and thermal Free Energies -1490.418064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9808 3.2606 2.2289 10.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1137 -121.8333 -143.8778 5.4012 -2.9456 -18.3330

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