GENERAL INFO

Title: 000066786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 5 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: -1114.76258446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7203 5.9000 0.9941 7.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7393 -78.6527 -90.3074 -1.8725 7.2944 -5.6123

JOB |

Energies

Energy Value Units
SCF Done: -1114.76259759 Eh
Zero-point correction 0.126958 Eh
Thermal correction to Energy 0.140547 Eh
Thermal correction to Enthalpy 0.141491 Eh
Thermal correction to Gibbs Free Energy 0.086296 Eh
Sum of electronic and zero-point Energies -1114.635640 Eh
Sum of electronic and thermal Energies -1114.622051 Eh
Sum of electronic and thermal Enthalpies -1114.621107 Eh
Sum of electronic and thermal Free Energies -1114.676302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3638 6.0383 1.3654 7.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7965 -77.4460 -91.2153 -5.1583 7.0117 -4.5548

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