GENERAL INFO

Title: 000265630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O4S
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: -1077.81986629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2551 6.5515 -0.2089 6.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9006 -96.5279 -86.5322 -6.9478 0.2567 -0.0770

JOB |

Energies

Energy Value Units
SCF Done: -1077.81985560 Eh
Zero-point correction 0.129510 Eh
Thermal correction to Energy 0.142573 Eh
Thermal correction to Enthalpy 0.143517 Eh
Thermal correction to Gibbs Free Energy 0.086670 Eh
Sum of electronic and zero-point Energies -1077.690346 Eh
Sum of electronic and thermal Energies -1077.677283 Eh
Sum of electronic and thermal Enthalpies -1077.676338 Eh
Sum of electronic and thermal Free Energies -1077.733185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0773 6.5595 0.0059 6.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6848 -94.3147 -86.5475 -8.9962 0.0240 -0.0070

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