GENERAL INFO

Title: 000098140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3 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: -1285.18303069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3066 -0.9287 1.2203 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5201 -124.7812 -121.3529 9.5108 2.5319 1.7386

JOB |

Energies

Energy Value Units
SCF Done: -1285.18301306 Eh
Zero-point correction 0.241523 Eh
Thermal correction to Energy 0.258347 Eh
Thermal correction to Enthalpy 0.259291 Eh
Thermal correction to Gibbs Free Energy 0.196383 Eh
Sum of electronic and zero-point Energies -1284.941490 Eh
Sum of electronic and thermal Energies -1284.924666 Eh
Sum of electronic and thermal Enthalpies -1284.923722 Eh
Sum of electronic and thermal Free Energies -1284.986630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3630 -0.9781 0.9535 4.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4909 -123.8230 -121.4221 9.6383 1.2342 2.9468

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