GENERAL INFO

Title: 000220529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133376
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: -1040.92709032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0597 1.1861 -4.2174 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9525 -100.9659 -85.6462 5.5096 -13.2610 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -1040.92708149 Eh
Zero-point correction 0.145998 Eh
Thermal correction to Energy 0.159580 Eh
Thermal correction to Enthalpy 0.160524 Eh
Thermal correction to Gibbs Free Energy 0.104458 Eh
Sum of electronic and zero-point Energies -1040.781084 Eh
Sum of electronic and thermal Energies -1040.767502 Eh
Sum of electronic and thermal Enthalpies -1040.766558 Eh
Sum of electronic and thermal Free Energies -1040.822624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0933 -0.9621 4.2497 5.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1787 -101.0618 -85.4842 -4.7596 12.6850 -1.8364

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