GENERAL INFO

Title: 000066788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.22038455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0743 0.1608 1.0309 1.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5258 -84.3050 -99.7765 21.3432 6.2833 -5.1191

JOB |

Energies

Energy Value Units
SCF Done: -1118.22038857 Eh
Zero-point correction 0.178999 Eh
Thermal correction to Energy 0.194961 Eh
Thermal correction to Enthalpy 0.195905 Eh
Thermal correction to Gibbs Free Energy 0.135023 Eh
Sum of electronic and zero-point Energies -1118.041389 Eh
Sum of electronic and thermal Energies -1118.025428 Eh
Sum of electronic and thermal Enthalpies -1118.024484 Eh
Sum of electronic and thermal Free Energies -1118.085365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 0.0479 1.0744 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2019 -82.8408 -101.1938 20.1530 8.1001 -3.9953

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