GENERAL INFO

Title: 000270716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2S
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: -959.612906797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5509 -1.4761 0.1412 3.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5755 -82.2764 -74.6472 17.7961 -3.6977 1.0145

JOB |

Energies

Energy Value Units
SCF Done: -959.612883959 Eh
Zero-point correction 0.097840 Eh
Thermal correction to Energy 0.108422 Eh
Thermal correction to Enthalpy 0.109367 Eh
Thermal correction to Gibbs Free Energy 0.060716 Eh
Sum of electronic and zero-point Energies -959.515044 Eh
Sum of electronic and thermal Energies -959.504462 Eh
Sum of electronic and thermal Enthalpies -959.503517 Eh
Sum of electronic and thermal Free Energies -959.552168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4754 1.6515 0.0006 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6452 -83.9150 -74.5647 17.6000 0.0200 -0.0112

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