GENERAL INFO

Title: 000179598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 7 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: -1302.99277428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5490 -1.4527 1.0195 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3502 -113.8594 -106.2555 14.4010 2.8265 1.8333

JOB |

Energies

Energy Value Units
SCF Done: -1302.99270634 Eh
Zero-point correction 0.138032 Eh
Thermal correction to Energy 0.154579 Eh
Thermal correction to Enthalpy 0.155523 Eh
Thermal correction to Gibbs Free Energy 0.092745 Eh
Sum of electronic and zero-point Energies -1302.854675 Eh
Sum of electronic and thermal Energies -1302.838127 Eh
Sum of electronic and thermal Enthalpies -1302.837183 Eh
Sum of electronic and thermal Free Energies -1302.899962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3424 -1.7604 1.2162 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5388 -111.3712 -106.7281 12.3056 2.8793 2.1509

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