GENERAL INFO

Title: 000081450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49989
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: -1118.21902500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3446 1.3656 0.8595 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5390 -95.8123 -100.6220 -19.9082 -1.6647 -9.0040

JOB |

Energies

Energy Value Units
SCF Done: -1118.21900399 Eh
Zero-point correction 0.178543 Eh
Thermal correction to Energy 0.194689 Eh
Thermal correction to Enthalpy 0.195633 Eh
Thermal correction to Gibbs Free Energy 0.134729 Eh
Sum of electronic and zero-point Energies -1118.040461 Eh
Sum of electronic and thermal Energies -1118.024315 Eh
Sum of electronic and thermal Enthalpies -1118.023371 Eh
Sum of electronic and thermal Free Energies -1118.084275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3030 -1.4592 0.8660 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0591 -93.7150 -100.9600 -20.9822 1.9469 8.8396

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