GENERAL INFO

Title: 000066779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1153.99655776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7852 1.5487 -4.3157 4.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2639 -98.9089 -95.2182 7.9700 13.3272 5.0732

JOB |

Energies

Energy Value Units
SCF Done: -1153.99654272 Eh
Zero-point correction 0.153684 Eh
Thermal correction to Energy 0.168688 Eh
Thermal correction to Enthalpy 0.169633 Eh
Thermal correction to Gibbs Free Energy 0.110243 Eh
Sum of electronic and zero-point Energies -1153.842858 Eh
Sum of electronic and thermal Energies -1153.827854 Eh
Sum of electronic and thermal Enthalpies -1153.826910 Eh
Sum of electronic and thermal Free Energies -1153.886299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 1.9270 4.0893 4.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2658 -100.1854 -97.1343 -7.6243 14.1555 -3.3297

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