GENERAL INFO

Title: 000244814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O4S
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: -1040.86561126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9430 -3.1127 -2.2268 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0422 -90.0735 -88.7391 -7.2487 -17.0000 4.2520

JOB |

Energies

Energy Value Units
SCF Done: -1040.86560394 Eh
Zero-point correction 0.144005 Eh
Thermal correction to Energy 0.158141 Eh
Thermal correction to Enthalpy 0.159086 Eh
Thermal correction to Gibbs Free Energy 0.102075 Eh
Sum of electronic and zero-point Energies -1040.721599 Eh
Sum of electronic and thermal Energies -1040.707463 Eh
Sum of electronic and thermal Enthalpies -1040.706518 Eh
Sum of electronic and thermal Free Energies -1040.763529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 -2.5069 -2.8377 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6298 -93.0664 -84.8009 -2.9933 -17.0178 3.6537

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