GENERAL INFO

Title: 000081297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 5 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: -1193.37035213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2233 1.0467 -1.1953 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6292 -86.7874 -105.1300 -11.4712 -6.6686 -6.2182

JOB |

Energies

Energy Value Units
SCF Done: -1193.37035578 Eh
Zero-point correction 0.182684 Eh
Thermal correction to Energy 0.199700 Eh
Thermal correction to Enthalpy 0.200644 Eh
Thermal correction to Gibbs Free Energy 0.137488 Eh
Sum of electronic and zero-point Energies -1193.187672 Eh
Sum of electronic and thermal Energies -1193.170656 Eh
Sum of electronic and thermal Enthalpies -1193.169712 Eh
Sum of electronic and thermal Free Energies -1193.232868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1659 -1.1966 1.1595 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7678 -85.5640 -106.6217 10.3200 7.6266 -4.4825

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