GENERAL INFO

Title: 000227765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O7S
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: -1303.00941094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4860 0.8627 2.3093 5.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5039 -116.5857 -107.3579 -8.0497 -0.3536 2.2575

JOB |

Energies

Energy Value Units
SCF Done: -1303.00941333 Eh
Zero-point correction 0.137789 Eh
Thermal correction to Energy 0.154769 Eh
Thermal correction to Enthalpy 0.155713 Eh
Thermal correction to Gibbs Free Energy 0.090917 Eh
Sum of electronic and zero-point Energies -1302.871624 Eh
Sum of electronic and thermal Energies -1302.854644 Eh
Sum of electronic and thermal Enthalpies -1302.853700 Eh
Sum of electronic and thermal Free Energies -1302.918497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5927 -0.6338 -2.1698 5.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6731 -115.7696 -107.3078 9.4201 0.8699 2.3387

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