GENERAL INFO

Title: 000130865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 3 S 2
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: -1534.34746689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4521 0.3436 4.6051 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2275 -105.0667 -115.8385 8.3636 -2.0875 -8.2394

JOB |

Energies

Energy Value Units
SCF Done: -1534.34744484 Eh
Zero-point correction 0.197963 Eh
Thermal correction to Energy 0.215914 Eh
Thermal correction to Enthalpy 0.216858 Eh
Thermal correction to Gibbs Free Energy 0.151026 Eh
Sum of electronic and zero-point Energies -1534.149482 Eh
Sum of electronic and thermal Energies -1534.131531 Eh
Sum of electronic and thermal Enthalpies -1534.130587 Eh
Sum of electronic and thermal Free Energies -1534.196419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7127 0.1968 -4.5800 4.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1852 -104.1834 -115.3340 -8.6376 -2.4788 7.6945

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