GENERAL INFO

Title: 000096517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 O 4 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: -1565.32169701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4521 3.7349 5.1383 8.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7061 -97.0090 -111.5891 14.2213 -2.8994 5.1491

JOB |

Energies

Energy Value Units
SCF Done: -1565.32168626 Eh
Zero-point correction 0.164982 Eh
Thermal correction to Energy 0.183169 Eh
Thermal correction to Enthalpy 0.184113 Eh
Thermal correction to Gibbs Free Energy 0.118045 Eh
Sum of electronic and zero-point Energies -1565.156704 Eh
Sum of electronic and thermal Energies -1565.138518 Eh
Sum of electronic and thermal Enthalpies -1565.137573 Eh
Sum of electronic and thermal Free Energies -1565.203641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5326 3.3885 5.2907 8.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9935 -98.1431 -111.3588 14.7328 -1.7858 5.9571

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