GENERAL INFO

Title: 000051932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1155.05583031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1039 0.2606 2.9425 5.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2028 -98.9263 -102.7605 -13.6488 9.9622 -3.4904

JOB |

Energies

Energy Value Units
SCF Done: -1155.05583894 Eh
Zero-point correction 0.163557 Eh
Thermal correction to Energy 0.178429 Eh
Thermal correction to Enthalpy 0.179373 Eh
Thermal correction to Gibbs Free Energy 0.118989 Eh
Sum of electronic and zero-point Energies -1154.892282 Eh
Sum of electronic and thermal Energies -1154.877410 Eh
Sum of electronic and thermal Enthalpies -1154.876466 Eh
Sum of electronic and thermal Free Energies -1154.936850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0790 1.6794 -2.4815 5.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8062 -97.0299 -105.2055 15.8536 0.9480 1.0746

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