GENERAL INFO

Title: 000095825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 4 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: -1072.82375843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8724 -4.2145 1.5790 5.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3839 -70.9695 -82.8959 5.8553 -2.8154 9.8363

JOB |

Energies

Energy Value Units
SCF Done: -1072.82372540 Eh
Zero-point correction 0.120787 Eh
Thermal correction to Energy 0.134235 Eh
Thermal correction to Enthalpy 0.135179 Eh
Thermal correction to Gibbs Free Energy 0.080222 Eh
Sum of electronic and zero-point Energies -1072.702938 Eh
Sum of electronic and thermal Energies -1072.689490 Eh
Sum of electronic and thermal Enthalpies -1072.688546 Eh
Sum of electronic and thermal Free Energies -1072.743503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4824 4.1663 -2.4015 5.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1471 -67.0155 -85.9988 -2.5948 2.4334 7.4224

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