GENERAL INFO

Title: 000234282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4S
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: -1078.85216851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8753 4.5943 3.4867 6.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4247 -89.2248 -88.8507 -4.2539 10.9067 -6.0367

JOB |

Energies

Energy Value Units
SCF Done: -1078.85217993 Eh
Zero-point correction 0.149698 Eh
Thermal correction to Energy 0.163969 Eh
Thermal correction to Enthalpy 0.164913 Eh
Thermal correction to Gibbs Free Energy 0.108441 Eh
Sum of electronic and zero-point Energies -1078.702482 Eh
Sum of electronic and thermal Energies -1078.688211 Eh
Sum of electronic and thermal Enthalpies -1078.687267 Eh
Sum of electronic and thermal Free Energies -1078.743739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7326 4.9175 3.1443 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2867 -89.1312 -89.1032 -5.4329 11.2854 -4.7601

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