GENERAL INFO

Title: 000148448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 3 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: -964.557389428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4190 -2.6643 -0.0223 6.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7821 -69.2045 -76.9583 -7.3322 -0.0460 0.1014

JOB |

Energies

Energy Value Units
SCF Done: -964.557390182 Eh
Zero-point correction 0.118511 Eh
Thermal correction to Energy 0.129551 Eh
Thermal correction to Enthalpy 0.130495 Eh
Thermal correction to Gibbs Free Energy 0.080647 Eh
Sum of electronic and zero-point Energies -964.438879 Eh
Sum of electronic and thermal Energies -964.427839 Eh
Sum of electronic and thermal Enthalpies -964.426895 Eh
Sum of electronic and thermal Free Energies -964.476743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4255 2.6486 0.0116 6.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2687 -68.6319 -76.9587 6.7313 0.0208 0.0901

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