GENERAL INFO

Title: 000089024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 4 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: -1078.87914893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2135 5.8838 -4.3403 7.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2249 -88.4059 -89.2697 -15.7861 -15.8264 2.9021

JOB |

Energies

Energy Value Units
SCF Done: -1078.87916095 Eh
Zero-point correction 0.151117 Eh
Thermal correction to Energy 0.164986 Eh
Thermal correction to Enthalpy 0.165930 Eh
Thermal correction to Gibbs Free Energy 0.110019 Eh
Sum of electronic and zero-point Energies -1078.728044 Eh
Sum of electronic and thermal Energies -1078.714175 Eh
Sum of electronic and thermal Enthalpies -1078.713231 Eh
Sum of electronic and thermal Free Energies -1078.769142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3306 5.7041 4.5153 7.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8540 -88.8491 -89.8700 18.0231 -14.5166 -2.2408

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