GENERAL INFO

Title: 000220528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O4S
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: -1001.66897151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -0.9541 4.2375 4.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7190 -94.4792 -75.6063 4.8967 -13.1186 -2.9232

JOB |

Energies

Energy Value Units
SCF Done: -1001.66897910 Eh
Zero-point correction 0.117982 Eh
Thermal correction to Energy 0.130093 Eh
Thermal correction to Enthalpy 0.131037 Eh
Thermal correction to Gibbs Free Energy 0.079126 Eh
Sum of electronic and zero-point Energies -1001.550997 Eh
Sum of electronic and thermal Energies -1001.538886 Eh
Sum of electronic and thermal Enthalpies -1001.537942 Eh
Sum of electronic and thermal Free Energies -1001.589853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8076 -0.7969 4.2401 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2491 -94.5181 -75.9311 4.3733 -12.4023 -2.2324

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